ChemSpider 2D Image | 1-(2-Chlorobenzyl)-3-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]urea | C16H13Cl3F2N2O2

1-(2-Chlorobenzyl)-3-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]urea

  • Molecular FormulaC16H13Cl3F2N2O2
  • Average mass409.642 Da
  • Monoisotopic mass408.001068 Da
  • ChemSpider ID152990

More details:

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

1-(2-Chlorbenzyl)-3-[4-(1,1-dichlor-2,2-difluorethoxy)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]urea [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-[4-(1,1-dichloro-2,2-difluoroéthoxy)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[(2-chlorophenyl)methyl]-N'-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]- [ACD/Index Name]
94336-05-7 [RN]

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

Dowco 439 [DBID]
Dowco-439 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 485.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.3±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4958.61
ACD/KOC (pH 5.5): 15372.03
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4958.09
ACD/KOC (pH 7.4): 15370.41
Polar Surface Area: 50 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 278.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1415
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0953
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6883
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4128 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.62E+004
      Log Koc:  4.418 

 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 = 3.155 (BCF = 1428)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+009  hours   (4.841E+007 days)
    Half-Life from Model Lake : 1.267E+010  hours   (5.281E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       9.4e-006        6.05         1000       
   Water     2.89            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  14.3            3.89e+004    0          
     Persistence Time: 9.5e+003 hr

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