ChemSpider 2D Image | 2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl N-(cyclohexylcarbonyl)glycinate | C18H23BrN2O4

2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl N-(cyclohexylcarbonyl)glycinate

  • Molecular FormulaC18H23BrN2O4
  • Average mass411.290 Da
  • Monoisotopic mass410.084106 Da
  • ChemSpider ID1776809

More details:

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

2-[(2-Brom-4-methylphenyl)amino]-2-oxoethyl-N-(cyclohexylcarbonyl)glycinat [German] [ACD/IUPAC Name]
2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl N-(cyclohexylcarbonyl)glycinate [ACD/IUPAC Name]
Glycine, N-(cyclohexylcarbonyl)-, 2-[(2-bromo-4-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-(Cyclohexylcarbonyl)glycinate de 2-[(2-bromo-4-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03261897 [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: 615.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.37
ACD/KOC (pH 5.5): 949.37
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.36
ACD/KOC (pH 7.4): 949.32
Polar Surface Area: 85 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 292.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  4.326
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0905
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.6721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2945
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7077 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1400
      Log Koc:  3.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.806 (BCF = 64.04)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+009  hours   (5.641E+007 days)
    Half-Life from Model Lake : 1.477E+010  hours   (6.154E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0229          9.26         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.482           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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