ChemSpider 2D Image | 2-Methyl-2-propanyl {6-oxo-6-[(2E)-2-(5-quinoxalinylmethylene)hydrazino]hexyl}carbamate | C20H27N5O3

2-Methyl-2-propanyl {6-oxo-6-[(2E)-2-(5-quinoxalinylmethylene)hydrazino]hexyl}carbamate

  • Molecular FormulaC20H27N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271839
  • Double-bond stereo - Double-bond stereo


More details:






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

{6-Oxo-6-[(2E)-2-(5-quinoxalinylméthylène)hydrazino]hexyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {6-oxo-6-[(2E)-2-(5-quinoxalinylmethylene)hydrazino]hexyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{6-[(2E)-2-(5-chinoxalinylmethylen)hydrazino]-6-oxohexyl}carbamat [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-, 2-[(1E)-5-quinoxalinylmethylene]hydrazide [ACD/Index Name]
(E)-tert-butyl (6-oxo-6-(2-(quinoxalin-5-ylmethylene)hydrazinyl)hexyl)carbamate
840478-83-3 [RN]
C20H27N5O3
tert-Butyl {6-oxo-6-[(2E)-2-(quinoxalin-5-ylmethylene)hydrazino]hexyl}carbamate
tert-butyl {6-oxo-6-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]hexyl}carbamate
tert-butyl N-[6-oxo-6-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]hexyl]carbamate

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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-012  (Modified Grain method)
    Subcooled liquid VP: 9.72E-010 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):  30.2
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.598
      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)    :  -0.1308
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0510
 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):  1.3E-007 Pa (9.72E-010 mm Hg)
  Log Koa (Koawin est  ): 15.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1710 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.252E+004
      Log Koc:  4.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.190 (BCF = 15.47)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.606E+011  hours   (2.753E+010 days)
    Half-Life from Model Lake : 7.207E+012  hours   (3.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.49e-005       7.98         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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