ChemSpider 2D Image | N-Phenylglycine | C8H9NO2

N-Phenylglycine

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID59416

More details:



Featured data source



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

103-01-5 [RN]
2-(phenylamino)acetic acid
203-070-2 [EINECS]
Anilinoacetic acid
Glycine, N-phenyl- [ACD/Index Name]
N-Phenylglycin [German] [ACD/IUPAC Name]
N-Phenylglycine [ACD/IUPAC Name]
N-Phénylglycine [French] [ACD/IUPAC Name]
[103-01-5] [RN]
[17609-52-8] [RN]
More...

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

37YJW036TP [DBID]
MFCD00014009 [DBID]
330469_ALDRICH [DBID]
AI3-09070 [DBID]
AIDS019029 [DBID]
AIDS-019029 [DBID]
MFCD00190772 [DBID]
NSC405072 [DBID]
NSC83567 [DBID]
UNII:37YJW036TP [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 359.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 170.9±23.2 °C
Index of Refraction: 1.618
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 120.0±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
    Log Kow (Exper. database match) =  0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000228  (Modified Grain method)
    MP  (exp database):  127.5 deg C
    Subcooled liquid VP: 0.0024 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):  5.502e+004
       log Kow used: 0.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3429e+005 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 :   6.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.243E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (exp database)
  Log Kaw used:  -7.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.8018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1168  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.2891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5121
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 8.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  4.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.00322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6926 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  6.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+006  hours   (4.838E+004 days)
    Half-Life from Model Lake : 1.267E+007  hours   (5.278E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.014           5.16         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 585 hr




                    

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