ChemSpider 2D Image | Methyl N-[(2-acetamido-5-bromophenyl)(phenyl)methyl]glycinate | C18H19BrN2O3

Methyl N-[(2-acetamido-5-bromophenyl)(phenyl)methyl]glycinate

  • Molecular FormulaC18H19BrN2O3
  • Average mass391.259 Da
  • Monoisotopic mass390.057892 Da
  • ChemSpider ID2145319

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

Glycine, N-[[2-(acetylamino)-5-bromophenyl]phenylmethyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2-acetamido-5-bromophenyl)(phenyl)methyl]glycinate [ACD/IUPAC Name]
Methyl-N-[(2-acetamido-5-bromphenyl)(phenyl)methyl]glycinat [German] [ACD/IUPAC Name]
N-[(2-Acétamido-5-bromophényl)(phényl)méthyl]glycinate de méthyle [French] [ACD/IUPAC Name]
{[(2-Acetylamino-5-bromo-phenyl)-phenyl-methyl]-amino}-acetic acid methyl ester
119935-35-2 [RN]
2-[[(2-acetamido-5-bromo-phenyl)-phenyl-methyl]amino]acetic acid methyl ester
methyl ((2-acetamido-5-bromophenyl)(phenyl)methyl)glycinate
methyl 2-(((2-acetamido-5-bromophenyl)(phenyl)methyl)amino)acetate
methyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00462500 [DBID]
IFLab1_000147 [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: 532.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.8±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 167.76
    ACD/KOC (pH 5.5): 1271.40
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.79
    ACD/KOC (pH 7.4): 1612.59
    Polar Surface Area: 67 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 280.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  51.24
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1172
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0280
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9628 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3949
      Log Koc:  3.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.894  days   
  Kb Half-Life at pH 7:      48.942  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.950 (BCF = 8.921)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.928E+011  hours   (2.053E+010 days)
    Half-Life from Model Lake : 5.376E+012  hours   (2.24E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.61e-006       2.76         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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