ChemSpider 2D Image | MFCD00225534 | C12H15Cl3N2O2

MFCD00225534

  • Molecular FormulaC12H15Cl3N2O2
  • Average mass325.619 Da
  • Monoisotopic mass324.019897 Da
  • ChemSpider ID3585587

More details:

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

3-(1-BENZYLOXY-2,2,2-TRICHLORO-ETHYL)-1,1-DIMETHYL-UREA
3-[1-(Benzyloxy)-2,2,2-trichlorethyl]-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
3-[1-(Benzyloxy)-2,2,2-trichloroethyl]-1,1-dimethylurea [ACD/IUPAC Name]
3-[1-(Benzyloxy)-2,2,2-trichloroéthyl]-1,1-diméthylurée [French] [ACD/IUPAC Name]
MFCD00225534
N'-[1-(benzyloxy)-2,2,2-trichloroethyl]-N,N-dimethylurea
Urea, N,N-dimethyl-N'-[2,2,2-trichloro-1-(phenylmethoxy)ethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 766.38
ACD/KOC (pH 5.5): 4039.05
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 763.11
ACD/KOC (pH 7.4): 4021.82
Polar Surface Area: 42 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 242.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-007  (Modified Grain method)
    Subcooled liquid VP: 8.3E-006 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):  31.77
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.19 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 :   4.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7613  (months      )
   Biowin4 (Primary Survey Model) :   2.9178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2487
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3907
 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):  0.00111 Pa (8.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0892 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2421 E-12 cm3/molecule-sec
      Half-Life =     0.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  556.3
      Log Koc:  2.745 

 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 = 1.497 (BCF = 31.37)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.498E+008  hours   (1.041E+007 days)
    Half-Life from Model Lake : 2.725E+009  hours   (1.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.47e-005       22.8         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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