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ChemSpider 2D Image | Amino(4-bromophenyl)acetic acid | C8H8BrNO2

Amino(4-bromophenyl)acetic acid

  • Molecular FormulaC8H8BrNO2
  • Average mass230.059 Da
  • Monoisotopic mass228.973831 Da
  • ChemSpider ID2044834

More details:






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

Acide amino(4-bromophényl)acétique [French] [ACD/IUPAC Name]
Amino(4-bromophenyl)acetic acid [ACD/IUPAC Name]
Amino(4-bromphenyl)essigsäure [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-4-bromo- [ACD/Index Name]
(+)-2-Amino-2-(4-bromophenyl)acetic acid
(±)-4-Bromophenyl glycine
(2R)-2-amino-2-(4-bromophenyl)acetic acid
(R)-2-Amino-2-(4-bromophenyl)acetic acid
(S)-2-amino-2-(4-bromophenyl)acetic acid
[71079-03-3]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-14903]
    • Safety:

      20/21/36/37/39 Novochemy [NC-14903]
      36/37/38 Novochemy [NC-14903]
      GHS07; GHS09 Novochemy [NC-14903]
      H332; H403 Novochemy [NC-14903]
      IRRITANT Matrix Scientific 043633
      P301+P310; P337+P313 Novochemy [NC-14903]
      R22 Novochemy [NC-14903]
      Warning Novochemy [NC-14903]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 363.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.5±25.1 °C
Index of Refraction: 1.625
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 137.5±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  1471
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2463.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7542
   Biowin2 (Non-Linear Model)     :   0.4544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9438  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8515
 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):  0.000576 Pa (4.32E-006 mm Hg)
  Log Koa (Koawin est  ): 7.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  2.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.00175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5286 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.77
      Log Koc:  1.731 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+007  hours   (1.022E+006 days)
    Half-Life from Model Lake : 2.676E+008  hours   (1.115E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00123         7.03         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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