ChemSpider 2D Image | CBZ-D-Alaninol | C11H15NO3

CBZ-D-Alaninol

  • Molecular FormulaC11H15NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324160
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(2R)-1-Hydroxy-2-propanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
61425-27-2 [RN]
Benzyl [(2R)-1-hydroxy-2-propanyl]carbamate [ACD/IUPAC Name]
Benzyl [(2R)-1-hydroxypropan-2-yl]carbamate
Benzyl-[(2R)-1-hydroxy-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-2-hydroxy-1-methylethyl]-, phenylmethyl ester [ACD/Index Name]
CBZ-D-Alaninol
N-Z-D-Alaninol
((R)-2-hydroxy-1-methyl-ethyl)-carbamic acid benzyl ester
(2R)-N-Benzyloxycarbonylamino-1-propanol
More...

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

MFCD00672531 [DBID]
536474_ALDRICH [DBID]
ZINC00403977 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  4442
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -10.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8738  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1918
   Biowin6 (MITI Non-Linear Model):   0.2198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4831
 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):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2529 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.21
      Log Koc:  1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.497 (BCF = 0.3182)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+009  hours   (7.807E+007 days)
    Half-Life from Model Lake : 2.044E+010  hours   (8.517E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.04e-005       7.5          1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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