ChemSpider 2D Image | Procymidone | C13H11Cl2NO2

Procymidone

  • Molecular FormulaC13H11Cl2NO2
  • Average mass284.138 Da
  • Monoisotopic mass283.016693 Da
  • ChemSpider ID33326

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

251-233-1 [EINECS]
3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo(3.1.0)hexane-2,4-dione (9CI)
3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione [ACD/IUPAC Name]
3-(3,5-Dichloro-phenyl)-1,5-dimethyl-3-aza-bicyclo[3.1.0]hexane-2,4-dione
3-(3,5-Dichlorophényl)-1,5-diméthyl-3-azabicyclo[3.1.0]hexane-2,4-dione [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2,4-dion [German] [ACD/IUPAC Name]
32809-16-8 [RN]
3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl- [ACD/Index Name]
GZ2150000
MFCD00078740 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1539058 [DBID]
36640_RIEDEL [DBID]
BAS 00444585 [DBID]
BRN 1539058 [DBID]
C10986 [DBID]
CBDivE_013932 [DBID]
EC2FI67U2Y [DBID]
NCGC00091017-01 [DBID]
S 7131 [DBID]
SP 751011 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2194 (estimated with error: 89) NIST Spectra mainlib_245289, replib_117381, replib_378638
      2078 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 32809168; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2064 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 32809168; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      2088 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 32809168; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2071.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 32809168; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2078 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 32809168; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      2073.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min=>150C=> 3C/min =>200C =>8C/min=> 280C(10min); CAS no: 32809168; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albero, B.; Sanchez-Brunete, C.; Tadeo, J.L., Analysis of pesticides in honey by solid-phase extraction and gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5828-5835.) NIST Spectra nist ri
      2062.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 32809168; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      2093.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=> 25C/min =>150C=> 3C/min =>200C =>8C/min=>280C(10min); CAS no: 32809168; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Tadeo, J.L., Multiresidue determination of pesticides in soil by gas chromatography-mass spectrometry detection, J. Agric. Food Chem., 52, 2004, 1445-1451.) NIST Spectra nist ri
      2076.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 32809168; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2063.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 32809168; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri
      2084.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min) =>20C/min=> 230C=>15C/min =>280C (5min); CAS no: 32809168; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Miguel, E.; Tadeo, J.L., Multiresidue analysis of fungicides in soil by sonication-assisted extraction in small columns and gas chromatography, J. Chromatogr. A, 976, 2002, 319-327.) NIST Spectra nist ri
      2080.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 32809168; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2062.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 32809168; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      2066.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -> 230 0C (7 min) ^ 20 0C/min -> 250 0C (5 min); CAS no: 32809168; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri
      2066.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 32809168; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      2080.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 32809168; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
      2075 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 32809168; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
      3032 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 32809168; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

    • Retention Index (Linear):

      2076 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 32809168; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2084 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 32809168; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 477.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.8±25.9 °C
Index of Refraction: 1.643
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.99
ACD/KOC (pH 5.5): 892.49
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.99
ACD/KOC (pH 7.4): 892.49
Polar Surface Area: 37 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 189.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.10
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    MP  (exp database):  166 deg C
    VP  (exp database):  1.40E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00347 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.53
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.5 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7711 mg/L
    Wat Sol (Exper. database match) =  4.50
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.16E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.873E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -3.324  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1204
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2024
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 6.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  6.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  4.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4893 E-12 cm3/molecule-sec
      Half-Life =     1.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.3
      Log Koc:  2.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       86.8  hours   (3.617 days)
    Half-Life from Model Lake :       1088  hours   (45.34 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.28  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           34.3         1000       
   Water     7.6             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.263           3.89e+004    0          
     Persistence Time: 4.47e+003 hr

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