ChemSpider 2D Image | Methyl 4-(2-{4-[(cyclopropylcarbonyl)amino]benzoyl}hydrazino)-4-oxobutanoate | C16H19N3O5

Methyl 4-(2-{4-[(cyclopropylcarbonyl)amino]benzoyl}hydrazino)-4-oxobutanoate

  • Molecular FormulaC16H19N3O5
  • Average mass333.339 Da
  • Monoisotopic mass333.132477 Da
  • ChemSpider ID3703356

More details:

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

4-(2-{4-[(Cyclopropylcarbonyl)amino]benzoyl}hydrazino)-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monomethyl ester, 2-[4-[(cyclopropylcarbonyl)amino]benzoyl]hydrazide [ACD/Index Name]
Methyl 4-(2-{4-[(cyclopropylcarbonyl)amino]benzoyl}hydrazino)-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-(2-{4-[(cyclopropylcarbonyl)amino]benzoyl}hydrazino)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-{N'-[4-(Cyclopropanecarbonyl-amino)-benzoyl]-hydrazino}-4-oxo-butyric acid methyl ester
443636-81-5 [RN]
methyl 3-(N-{[4-(cyclopropylcarbonylamino)phenyl]carbonylamino}carbamoyl)propanoate
methyl 4-[2-({4-[(cyclopropylcarbonyl)amino]phenyl}carbonyl)hydrazinyl]-4-oxobutanoate
methyl 4-[2-[4-(cyclopropanecarbonylamino)benzoyl]hydrazinyl]-4-oxobutanoate
MFCD03163904

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

ZINC05879419 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 676.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.8±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.95
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.93
    Polar Surface Area: 114 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 247.6±3.0 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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-014  (Modified Grain method)
    Subcooled liquid VP: 2.29E-011 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):  232.8
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0311e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.176E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -17.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1698
 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):  3.05E-009 Pa (2.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  983 
       Octanol/air (Koa) model:  7.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7505 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.8
      Log Koc:  1.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.977E+015  hours   (3.324E+014 days)
    Half-Life from Model Lake : 8.703E+016  hours   (3.626E+015 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       1.34e-007       10.4         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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