ChemSpider 2D Image | MFCD01918551 | C18H19ClN2O4

MFCD01918551

  • Molecular FormulaC18H19ClN2O4
  • Average mass362.807 Da
  • Monoisotopic mass362.103333 Da
  • ChemSpider ID1273946

More details:

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

2-ETHOXYETHYL 3-(((4-CHLOROANILINO)CARBONYL)AMINO)BENZOATE
2-Ethoxyethyl 3-{[(4-chlorophenyl)carbamoyl]amino}benzoate [ACD/IUPAC Name]
2-Ethoxyethyl-3-{[(4-chlorphenyl)carbamoyl]amino}benzoat [German] [ACD/IUPAC Name]
3-{[(4-Chlorophényl)carbamoyl]amino}benzoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(4-chlorophenyl)amino]carbonyl]amino]-, 2-ethoxyethyl ester [ACD/Index Name]
MFCD01918551
2-ethoxyethyl 3-({[(4-chlorophenyl)amino]carbonyl}amino)benzoate
2-ethoxyethyl 3-(3-(4-chlorophenyl)ureido)benzoate
2-ethoxyethyl 3-[(4-chlorophenyl)carbamoylamino]benzoate
2-ethoxyethyl 3-{[(4-chlorophenyl)amino]carbonylamino}benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0045650.P001 [DBID]
CBMicro_045585 [DBID]
ZINC01771517 [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: 405.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±25.9 °C
Index of Refraction: 1.625
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.08
ACD/KOC (pH 5.5): 3609.98
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.03
ACD/KOC (pH 7.4): 3609.74
Polar Surface Area: 77 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 275.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  1.767
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05836 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 :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2192
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1152 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.3
      Log Koc:  2.774 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.114E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.767  days   
  Kb Half-Life at pH 7:       3.087  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+011  hours   (4.263E+009 days)
    Half-Life from Model Lake : 1.116E+012  hours   (4.651E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.46e-006       6.92         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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