ChemSpider 2D Image | penconazole | C13H15Cl2N3

penconazole

  • Molecular FormulaC13H15Cl2N3
  • Average mass284.184 Da
  • Monoisotopic mass283.064301 Da
  • ChemSpider ID82796

More details:

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

1-(2,4-Dichloro-β-propylphenethyl)-1H-1,2,4-triazole
1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
1-[2-(2,4-Dichlorophényl)pentyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-[2-(2,4-Dichlorphenyl)pentyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]- [ACD/Index Name]
266-275-6 [EINECS]
3UN9F9ZJ43
66246-88-6 [RN]
MFCD00078737
penconazole [BSI] [ISO]
More...

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

541488 [DBID]
36189_RIEDEL [DBID]
BRN 0541488 [DBID]
CGA 71818 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the classof triazoles that is 1,2,4-triazole substitued at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. ChEBI CHEBI:83993
  • Gas Chromatography

    • Retention Index (Kovats):

      2119 (estimated with error: 89) NIST Spectra mainlib_290497, replib_378618, replib_290144, replib_334575

    • Retention Index (Normal Alkane):

      2060 (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: 87501255; 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
      2064 (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: 87501255; 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
      2039.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 87501255; 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
      2044.5 (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: 87501255; 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
      2038.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 80 0C (1 min) ^ 15 0C/min -> 190 0C (3 min) ^ 3 0C/min -> 280 0C (5 min); CAS no: 87501255; Active phase: RTX-5; Data type: Normal alkane RI; Authors: Lentza-Rizos, Ch.; Avramides, E.J., Short communication. Inclusion of the fungicide chlozolinate in a multiresidue method, J. Chromatogr. A, 858, 1999, 123-131.) NIST Spectra nist ri
      2038.3 (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: 87501255; 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
      2038.1 (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: 87501255; 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

    • Retention Index (Linear):

      2048 (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: 87501255; 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
      2054 (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: 87501255; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.9±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.73
ACD/KOC (pH 5.5): 3051.49
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.59
ACD/KOC (pH 7.4): 3062.41
Polar Surface Area: 31 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 222.9±7.0 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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    MP  (exp database):  58.5 deg C
    VP  (exp database):  2.78E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 5.96E-006 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):  1.547
       log Kow used: 4.67 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  73 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5211 mg/L
    Wat Sol (Exper. database match) =  73.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.42E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.702E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.236  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3021
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0831  (months      )
   Biowin4 (Primary Survey Model) :   3.0385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5286
 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):  0.000795 Pa (5.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0741 E-12 cm3/molecule-sec
      Half-Life =     1.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782E+005
      Log Koc:  5.251 

 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 = 2.899 (BCF = 791.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.951E+004  hours   (2896 days)
    Half-Life from Model Lake : 7.584E+005  hours   (3.16E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0536          31.8         1000       
   Water     7.63            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3e+003 hr

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