ChemSpider 2D Image | (2S)-2-Formamido-3-methylbutanoate | C6H10NO3

(2S)-2-Formamido-3-methylbutanoate

  • Molecular FormulaC6H10NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323868
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Formamido-3-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Formamido-3-methylbutanoate [ACD/IUPAC Name]
(2S)-2-Formamido-3-méthylbutanoate [French] [ACD/IUPAC Name]
L-Valine, N-formyl-, ion(1-) [ACD/Index Name]

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

ZINC00398891 [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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000516 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):  5.998e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9613
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1888  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.5486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 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):  0.0688 Pa (0.000516 mm Hg)
  Log Koa (Koawin est  ): 8.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3845 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.029E+007  hours   (2.512E+006 days)
    Half-Life from Model Lake : 6.577E+008  hours   (2.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000276        10.1         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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