ChemSpider 2D Image | N-(2-Bromobenzoyl)glycine | C9H8BrNO3

N-(2-Bromobenzoyl)glycine

  • Molecular FormulaC9H8BrNO3
  • Average mass258.069 Da
  • Monoisotopic mass256.968750 Da
  • ChemSpider ID117945

More details:

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

[(2-bromobenzoyl)amino]acetic acid
Glycine, N-(2-bromobenzoyl)- [ACD/Index Name]
MFCD00460077 [MDL number]
N-(2-Brombenzoyl)glycin [German] [ACD/IUPAC Name]
N-(2-Bromobenzoyl)glycine [ACD/IUPAC Name]
N-(2-Bromobenzoyl)glycine [French] [ACD/IUPAC Name]
(2-Bromo-benzoylamino)-acetic acid
[(2-BROMOPHENYL)FORMAMIDO]ACETIC ACID
2-​[(2-​bromophenyl)​formamido]​acetic acid
2-(2-Bromobenzamido)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 461.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 232.9±24.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 157.1±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  1505
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7972
   Biowin2 (Non-Linear Model)     :   0.7312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5012
   Biowin6 (MITI Non-Linear Model):   0.3794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0993
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00038 Pa (2.85E-006 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0110 E-12 cm3/molecule-sec
      Half-Life =     1.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.54
      Log Koc:  1.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.277E+009  hours   (1.365E+008 days)
    Half-Life from Model Lake : 3.575E+010  hours   (1.49E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.44e-006       25.6         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


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