ChemSpider 2D Image | Ethyl (2Z)-4-chloro-2-[(4-methylphenyl)hydrazono]-3-oxobutanoate | C13H15ClN2O3

Ethyl (2Z)-4-chloro-2-[(4-methylphenyl)hydrazono]-3-oxobutanoate

  • Molecular FormulaC13H15ClN2O3
  • Average mass282.723 Da
  • Monoisotopic mass282.077118 Da
  • ChemSpider ID4636143

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-Chloro-2-[(4-méthylphényl)hydrazono]-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-chloro-2-[2-(4-methylphenyl)hydrazinylidene]-3-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-4-chloro-2-[(4-methylphenyl)hydrazono]-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-(2Z)-4-chlor-2-[(4-methylphenyl)hydrazono]-3-oxobutanoat [German] [ACD/IUPAC Name]
934355-26-7 [RN]
BS-9928
ETHYL (2Z)-4-CHLORO-2-[2-(4-METHYLPHENYL)HYDRAZIN-1-YLIDENE]-3-OXOBUTANOATE
ethyl (2Z)-4-chloro-2-[2-(4-methylphenyl)hydrazinylidene]-3-oxobutanoate
MFCD28024876

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

ZINC03267651 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±30.7 °C
Index of Refraction: 1.546
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.92
ACD/KOC (pH 5.5): 522.72
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 9.61
ACD/KOC (pH 7.4): 111.88
Polar Surface Area: 68 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 231.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  350.7
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1346.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7372
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.2092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1797
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3564 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 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 = 0.782 (BCF = 6.059)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+007  hours   (4.883E+005 days)
    Half-Life from Model Lake : 1.279E+008  hours   (5.327E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00086         4.72         1000       
   Water     24.4            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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