ChemSpider 2D Image | ethyl 4-[(3-chloro-1-benzothiophen-2-yl)formohydrazido]-4-oxobutanoate | C15H15ClN2O4S

ethyl 4-[(3-chloro-1-benzothiophen-2-yl)formohydrazido]-4-oxobutanoate

  • Molecular FormulaC15H15ClN2O4S
  • Average mass354.809 Da
  • Monoisotopic mass354.044098 Da
  • ChemSpider ID2944611

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

4-{2-[(3-Chloro-1-benzothiophén-2-yl)carbonyl]hydrazino}-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monoethyl ester, 2-[(3-chlorobenzo[b]thien-2-yl)carbonyl]hydrazide [ACD/Index Name]
ethyl 4-[(3-chloro-1-benzothiophen-2-yl)formohydrazido]-4-oxobutanoate
Ethyl 4-{2-[(3-chloro-1-benzothiophen-2-yl)carbonyl]hydrazino}-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-{2-[(3-chlor-1-benzothiophen-2-yl)carbonyl]hydrazino}-4-oxobutanoat [German] [ACD/IUPAC Name]
356076-67-0 [RN]
4-[N'-(3-Chloro-benzo[b]thiophene-2-carbonyl)-hydrazino]-4-oxo-butyric acid ethyl ester
AC1MVTMG
AGN-PC-0KZ0VD
AKOS000489921
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688509 [DBID]
ZINC04525213 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.7±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.62
    ACD/KOC (pH 5.5): 536.10
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.42
    ACD/KOC (pH 7.4): 533.70
    Polar Surface Area: 113 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 257.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  44.1
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2578.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.194E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -12.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5704
   Biowin2 (Non-Linear Model)     :   0.5086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2223
 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):  2.95E-008 Pa (2.21E-010 mm Hg)
  Log Koa (Koawin est  ): 14.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  231 
   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 =  23.0802 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.561 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    :  1462
      Log Koc:  3.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.210 (BCF = 16.22)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+011  hours   (5.861E+009 days)
    Half-Life from Model Lake : 1.535E+012  hours   (6.394E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000443        11.1         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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