ChemSpider 2D Image | MFCD00028264 | C11H11Cl3N2O3

MFCD00028264

  • Molecular FormulaC11H11Cl3N2O3
  • Average mass325.576 Da
  • Monoisotopic mass323.983521 Da
  • ChemSpider ID3766566

More details:






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

ETHYL 2-(2,4,5-TRICHLOROPHENYLUREIDO)ACETATE
Ethyl N-[(2,4,5-trichlorophenyl)carbamoyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(2,4,5-trichlorphenyl)carbamoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[(2,4,5-trichlorophenyl)amino]carbonyl]-, ethyl ester [ACD/Index Name]
MFCD00028264
N-[(2,4,5-Trichlorophényl)carbamoyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-{[(2,4,5-trichlorophenyl)carbamoyl]amino}acetate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 400.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.61
ACD/KOC (pH 5.5): 2646.78
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.36
ACD/KOC (pH 7.4): 2645.24
Polar Surface Area: 67 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 220.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  6.791
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2195
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0001  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2215
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4173
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4069 E-12 cm3/molecule-sec
      Half-Life =     1.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.5
      Log Koc:  2.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.349E+007  hours   (3.895E+006 days)
    Half-Life from Model Lake :  1.02E+009  hours   (4.25E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       7.92e-005       40.1         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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