ChemSpider 2D Image | MFCD01107414 | C11H11Cl3N2O3

MFCD01107414

  • Molecular FormulaC11H11Cl3N2O3
  • Average mass325.576 Da
  • Monoisotopic mass323.983521 Da
  • ChemSpider ID2161456

More details:

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

303061-84-9 [RN]
4-[(2,2,2-Trichloro-1-formamidoéthyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2,2,2-trichloro-1-(formylamino)ethyl]amino]-, methyl ester [ACD/Index Name]
METHYL 4-((2,2,2-TRICHLORO-1-(FORMYLAMINO)ETHYL)AMINO)BENZOATE
Methyl 4-[(2,2,2-trichloro-1-formamidoethyl)amino]benzoate [ACD/IUPAC Name]
methyl 4-{[2,2,2-trichloro-1-(formylamino)ethyl]amino}benzoate
Methyl-4-[(2,2,2-trichlor-1-formamidoethyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD01107414
Methyl 4-((2,2,2-trichloro-1-formamidoethyl)amino)benzoate

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

BIM-0046669.P001 [DBID]
CBMicro_046674 [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: 508.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.20
ACD/KOC (pH 5.5): 1305.55
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.20
ACD/KOC (pH 7.4): 1305.55
Polar Surface Area: 67 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 220.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  21.58
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6174.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.549E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2250
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8431
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5002 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.65
      Log Koc:  1.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.798E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.850  years  
  Kb Half-Life at pH 7:      78.504  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.648 (BCF = 44.48)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.674E+009  hours   (1.948E+008 days)
    Half-Life from Model Lake : 5.099E+010  hours   (2.125E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       7.3e-007        10.1         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr

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