ChemSpider 2D Image | 1OV1MVO1R | C11H13NO4

1OV1MVO1R

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID64192

More details:

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

1212-53-9 [RN]
1OV1MVO1R
214-922-8 [EINECS]
Carbobenzyloxyglycine Methyl Ester
Glycine, N-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-[(benzyloxy)carbonyl]glycinate [ACD/IUPAC Name]
Methyl-N-[(benzyloxy)carbonyl]glycinat [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
N-CBZ-Glycine Methyl Ester
Z-GLY-OME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_005611 [DBID]
NSC88470 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.26
ACD/KOC (pH 5.5): 171.20
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 171.14
Polar Surface Area: 65 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 187.6±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1160
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4111.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.280E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0231
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.4679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6880
 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):  0.331 Pa (0.00248 mm Hg)
  Log Koa (Koawin est  ): 9.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-006 
       Octanol/air (Koa) model:  0.000904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000328 
       Mackay model           :  0.000725 
       Octanol/air (Koa) model:  0.0674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4174 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.2
      Log Koc:  2.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.134E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.405  days   
  Kb Half-Life at pH 7:     194.045  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.612 (BCF = 4.094)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+006  hours   (1.095E+005 days)
    Half-Life from Model Lake : 2.866E+007  hours   (1.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00671         17.8         1000       
   Water     26.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 673 hr

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