ChemSpider 2D Image | Methyl 5-(2-acetylhydrazino)-3,4-dihydro-2H-pyrrole-2-carboxylate | C8H13N3O3

Methyl 5-(2-acetylhydrazino)-3,4-dihydro-2H-pyrrole-2-carboxylate

  • Molecular FormulaC8H13N3O3
  • Average mass199.207 Da
  • Monoisotopic mass199.095688 Da
  • ChemSpider ID8573298

More details:

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

2H-Pyrrole-2-carboxylic acid, 5-(2-acetylhydrazinyl)-3,4-dihydro-, methyl ester [ACD/Index Name]
5-(2-Acétylhydrazino)-3,4-dihydro-2H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(2-acetylhydrazino)-3,4-dihydro-2H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-(2-acetylhydrazino)-3,4-dihydro-2H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
160205-08-3 [RN]
2H-pyrrole-2-carboxylic acid, 5-(2-acetylhydrazino)-3,4-dihydro-, methyl ester
methyl 5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
MFCD18064596 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.581
    Molar Refractivity: 48.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.10
    ACD/LogD (pH 5.5): -2.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.38
    Polar Surface Area: 80 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 146.3±7.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-006  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  1187
       log Kow used: 0.31 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.694E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1430
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.00867 Pa (6.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.0492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1017 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.28
      Log Koc:  1.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.319E+009  hours   (1.383E+008 days)
    Half-Life from Model Lake :  3.62E+010  hours   (1.509E+009 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       5.88e-006       3.61         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


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