ChemSpider 2D Image | N-Benzylglycine | C9H11NO2

N-Benzylglycine

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID78450

More details:






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

Glycine, N-(phenylmethyl)- [ACD/Index Name]
N-benzyl glycine
N-Benzylglycin [German] [ACD/IUPAC Name]
N-Benzylglycine [ACD/IUPAC Name]
N-Benzylglycine [French] [ACD/IUPAC Name]
(Benzylamino)acetic acid
103-01-5 [RN]
17136-36-6 [RN]
2-(benzylamino)acetic acid
2-(benzylaMino)aceticacid
More...

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

EU-0096385 [DBID]
MFCD00190772 [DBID]
NSC166840 [DBID]
NSC25487 [DBID]
ZINC00155965 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 140.6±23.2 °C
Index of Refraction: 1.554
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 142.2±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  6244
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4391.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0235
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2452  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4699
   Biowin6 (MITI Non-Linear Model):   0.3805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9598
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 6.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5659 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.27
      Log Koc:  1.701 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.781E+006  hours   (1.576E+005 days)
    Half-Life from Model Lake : 4.125E+007  hours   (1.719E+006 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       0.00509         3.07         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr




                    

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