ChemSpider 2D Image | 2-Methyl-2-propanyl {(2S)-4-methyl-1-oxo-1-[(2E)-2-(6-quinoxalinylmethylene)hydrazino]-2-pentanyl}carbamate | C20H27N5O3

2-Methyl-2-propanyl {(2S)-4-methyl-1-oxo-1-[(2E)-2-(6-quinoxalinylmethylene)hydrazino]-2-pentanyl}carbamate

  • Molecular FormulaC20H27N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276676

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{(2S)-4-Méthyl-1-oxo-1-[(2E)-2-(6-quinoxalinylméthylène)hydrazino]-2-pentanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2S)-4-methyl-1-oxo-1-[(2E)-2-(6-quinoxalinylmethylene)hydrazino]-2-pentanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S)-1-[(2E)-2-(6-chinoxalinylmethylen)hydrazino]-4-methyl-1-oxo-2-pentanyl}carbamat [German] [ACD/IUPAC Name]
tert-Butyl {(2S)-4-methyl-1-oxo-1-[(2E)-2-(quinoxalin-6-ylmethylene)hydrazino]pentan-2-yl}carbamate (non-preferred name)
(S,E)-tert-butyl (4-methyl-1-oxo-1-(2-(quinoxalin-6-ylmethylene)hydrazinyl)pentan-2-yl)carbamate
1173664-41-9 [RN]
tert-butyl {(2S)-4-methyl-1-oxo-1-[(2E)-2-(quinoxalin-6-ylmethylidene)hydrazinyl]pentan-2-yl}carbamate (non-preferred name)

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

    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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  40.33
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1268.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -11.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4290
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6458
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 14.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  35.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0103 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.821E+004
      Log Koc:  4.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.076 (BCF = 11.92)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+010  hours   (1.384E+009 days)
    Half-Life from Model Lake : 3.624E+011  hours   (1.51E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000132        7.13         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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