ChemSpider 2D Image | Ethyl 3-oxo-2-(phenylhydrazono)butanoate | C12H14N2O3

Ethyl 3-oxo-2-(phenylhydrazono)butanoate

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID175364

More details:

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

3-Oxo-2-(phénylhydrazono)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-2-(2-phenylhydrazinylidene)-, ethyl ester [ACD/Index Name]
Ethyl 3-oxo-2-(phenylhydrazono)butanoate [ACD/IUPAC Name]
Ethyl-3-oxo-2-(phenylhydrazono)butanoat [German] [ACD/IUPAC Name]
10475-63-5 [RN]
BUTANOIC ACID,3-OXO-2-(2-PHENYLHYDRAZINYLIDENE)-, ETHYL ESTER
ETHYL 3-OXO-2-(2-PHENYLHYDRAZIN-1-YLIDENE)BUTANOATE

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

CDS1_000065 [DBID]
DivK1c_001105 [DBID]
Maybridge1_002353 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.2±23.2 °C
Index of Refraction: 1.535
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.41
ACD/KOC (pH 5.5): 265.06
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 3.60
ACD/KOC (pH 7.4): 54.79
Polar Surface Area: 68 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 206.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  3166
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -8.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.5279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2239
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 9.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4216 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.86
      Log Koc:  1.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.165 (BCF = 1.464)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.149E+006  hours   (1.729E+005 days)
    Half-Life from Model Lake : 4.526E+007  hours   (1.886E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00476         5.78         1000       
   Water     33.6            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

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