ChemSpider 2D Image | Ethyl [(ethoxycarbonyl)imino][(3,4,5-trichlorophenyl)amino]acetate | C13H13Cl3N2O4

Ethyl [(ethoxycarbonyl)imino][(3,4,5-trichlorophenyl)amino]acetate

  • Molecular FormulaC13H13Cl3N2O4
  • Average mass367.612 Da
  • Monoisotopic mass365.994080 Da
  • ChemSpider ID3195865

More details:

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

[(Éthoxycarbonyl)imino][(3,4,5-trichlorophényl)amino]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(ethoxycarbonyl)imino]-2-[(3,4,5-trichlorophenyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl [(ethoxycarbonyl)imino][(3,4,5-trichlorophenyl)amino]acetate [ACD/IUPAC Name]
Ethyl-[(ethoxycarbonyl)imino][(3,4,5-trichlorphenyl)amino]acetat [German] [ACD/IUPAC Name]

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

ZINC04737374 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 428.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.9±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3478.76
ACD/KOC (pH 5.5): 11927.41
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3478.76
ACD/KOC (pH 7.4): 11927.41
Polar Surface Area: 77 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 256.6±7.0 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  1.366
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0343
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7722  (months      )
   Biowin4 (Primary Survey Model) :   2.9419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0609
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7747
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4756 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8598
      Log Koc:  3.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.501 (BCF = 316.7)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+007  hours   (9.546E+005 days)
    Half-Life from Model Lake : 2.499E+008  hours   (1.041E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000243        20.6         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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