ChemSpider 2D Image | O-Benzylthreonine | C11H15NO3

O-Benzylthreonine

  • Molecular FormulaC11H15NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323973
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

O-Benzyl-L-threonine [ACD/IUPAC Name]
O-Benzylthreonin [German] [ACD/IUPAC Name]
O-Benzylthreonine [ACD/IUPAC Name]
O-Benzylthréonine [French] [ACD/IUPAC Name]
Threonine, O-(phenylmethyl)- [ACD/Index Name]
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
(2S,3R)-2-Amino-3-(benzyloxy)butanoicacid
[4378-10-3]
[69863-36-1]
10/03/4378
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00402724 [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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-006 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):  8237
       log Kow used: -1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10197 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 :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6552
   Biowin2 (Non-Linear Model)     :   0.5399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9698  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2653
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 8.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  7.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.00599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4293 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.36
      Log Koc:  1.264 

 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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.529E+008  hours   (1.887E+007 days)
    Half-Life from Model Lake : 4.941E+009  hours   (2.059E+008 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       7.37e-005       4.05         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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