ChemSpider 2D Image | 1-(3,4-Dichlorobenzyl)-3-(3,4-dimethoxyphenyl)urea | C16H16Cl2N2O3

1-(3,4-Dichlorobenzyl)-3-(3,4-dimethoxyphenyl)urea

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID1651314

More details:

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

1-(3,4-Dichlorbenzyl)-3-(3,4-dimethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-3-(3,4-dimethoxyphenyl)urea [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-3-(3,4-diméthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[(3,4-dichlorophenyl)methyl]-N'-(3,4-dimethoxyphenyl)- [ACD/Index Name]
{[(3,4-dichlorophenyl)methyl]amino}-N-(3,4-dimethoxyphenyl)carboxamide
1-(3,4-Dichloro-benzyl)-3-(3,4-dimethoxy-phenyl)-urea
MFCD05990848
N-(3,4-dichlorobenzyl)-N'-(3,4-dimethoxyphenyl)urea

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

ZINC02856939 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.4±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1235.98
ACD/KOC (pH 5.5): 5686.71
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1235.77
ACD/KOC (pH 7.4): 5685.71
Polar Surface Area: 60 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 263.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  3.185
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4774
   Biowin2 (Non-Linear Model)     :   0.1722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8847  (months      )
   Biowin4 (Primary Survey Model) :   3.1588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0526
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3515
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4886 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2387
      Log Koc:  3.378 

 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 = 2.237 (BCF = 172.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+010  hours   (6.702E+008 days)
    Half-Life from Model Lake : 1.755E+011  hours   (7.312E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.55e-006       1.24         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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