ChemSpider 2D Image | QV1MVO1R | C10H11NO4

QV1MVO1R

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID13710

More details:






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

(E)-N-[(Benzyloxy)(hydroxy)methylen]glycin [German] [ACD/IUPAC Name]
(E)-N-[(Benzyloxy)(hydroxy)methylene]glycine [ACD/IUPAC Name]
(E)-N-[(Benzyloxy)(hydroxy)méthylène]glycine [French] [ACD/IUPAC Name]
{[(Benzyloxy)carbonyl]amino}acetic acid
1138-80-3 [RN]
214-516-0 [EINECS]
Carbobenzyloxyglycine
Cbz-Gly-OH
Glycine, N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]
Glycine, N-[hydroxy(phenylmethoxy)methylene]-, (E)- [ACD/Index Name]
More...

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

MFCD00002691 [DBID]
BRN 0526877 [DBID]
C03710 [DBID]
C7206_ALDRICH [DBID]
CHEBI:16532 [DBID]
NSC 2526 [DBID]
NSC2526 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 195.9±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 168.1±7.0 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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    MP  (exp database):  120-122 deg C
    Subcooled liquid VP: 0.000121 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):  1.602e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.371E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9283
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0768  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.2583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 11.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8020 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.81
      Log Koc:  1.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.131E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.643  days   
  Kb Half-Life at pH 7:       1.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.143E+008  hours   (3.393E+007 days)
    Half-Life from Model Lake : 8.883E+009  hours   (3.701E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.36e-005       14.4         1000       
   Water     35.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 605 hr




                    

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