ChemSpider 2D Image | Pencycuron | C19H21ClN2O

Pencycuron

  • Molecular FormulaC19H21ClN2O
  • Average mass328.836 Da
  • Monoisotopic mass328.134247 Da
  • ChemSpider ID82795

More details:






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

1-(4-Chlorbenzyl)-1-cyclopentyl-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-1-cyclopentyl-3-phenylurea [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-1-cyclopentyl-3-phénylurée [French] [ACD/IUPAC Name]
2154416
266-096-3 [EINECS]
66063-05-6 [RN]
GCH2G449HP
MFCD00078724 [MDL number]
Monceren [Trade name]
pencycuron [French]
More...

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

36190_RIEDEL [DBID]
BRN 2154416 [DBID]
C11012 [DBID]
Caswell No. 638A [DBID]
EPA Pesticide Chemical Code 128823 [DBID]
NTN 19701 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of phenylureas that is urea which is substituted by <ital>p</ital>-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by <ital>Rhizoctonia solani</ital> and <ital>Pellicularia</ital> spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthwo rms. ChEBI CHEBI:7957
  • Gas Chromatography
    • Retention Index (Kovats):

      2735 (estimated with error: 89) NIST Spectra mainlib_214158
      1690 (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: 66063056; 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):

      1670.5 (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: 66063056; 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
      1690 (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: 66063056; 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
      1700 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 66063056; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri
      1675.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 66063056; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri
      1660.4 (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: 66063056; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 528.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±27.9 °C
Index of Refraction: 1.619
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1170.19
ACD/KOC (pH 5.5): 5468.35
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1170.20
ACD/KOC (pH 7.4): 5468.38
Polar Surface Area: 32 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 268.6±5.0 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) =  5.51
    Log Kow (Exper. database match) =  4.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    MP  (exp database):  130 deg C
    VP  (exp database):  3.75E-12 mm Hg at 20 deg C
    Subcooled liquid VP: 4.1E-011 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6349
       log Kow used: 4.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076564 mg/L
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.93E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (exp database)
  Log Kaw used:  -9.696  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1504
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6548
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 14.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  80.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4774 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8791
      Log Koc:  3.944 

 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 = 3.011 (BCF = 1027)
       log Kow used: 4.82 (expkow database)

 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.154E+008  hours   (8.973E+006 days)
    Half-Life from Model Lake : 2.349E+009  hours   (9.789E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       7.36e-005       4.25         1000       
   Water     8.94            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

Click to predict properties on the Chemicalize site