ChemSpider 2D Image | N'-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-2-methyl-3-furohydrazide | C15H11ClN2O3S

N'-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-2-methyl-3-furohydrazide

  • Molecular FormulaC15H11ClN2O3S
  • Average mass334.777 Da
  • Monoisotopic mass334.017883 Da
  • ChemSpider ID584862

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

Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, 2-[(2-methyl-3-furanyl)carbonyl]hydrazide [ACD/Index Name]
N'-[(3-Chlor-1-benzothiophen-2-yl)carbonyl]-2-methyl-3-furohydrazid [German] [ACD/IUPAC Name]
N'-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-2-methyl-3-furohydrazide [ACD/IUPAC Name]
N'-[(3-Chloro-1-benzothiophén-2-yl)carbonyl]-2-méthyl-3-furohydrazide [French] [ACD/IUPAC Name]
(3-chlorobenzo[b]thiophen-2-yl)-N-[(2-methyl(3-furyl))carbonylamino]carboxamide
2-Methyl-furan-3-carboxylic acid N'-(3-chloro-benzo[b]thiophene-2-carbonyl)-hydrazide
312505-68-3 [RN]
3-CHLORO-N`-(2-METHYLFURAN-3-CARBONYL)-1-BENZOTHIOPHENE-2-CARBOHYDRAZIDE
N'-(3-chloro-1-benzothiophene-2-carbonyl)-2-methylfuran-3-carbohydrazide
N'-[(3-chloro-1-benzothien-2-yl)carbonyl]-2-methyl-3-furohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1922/0080805 [DBID]
BAS 02052828 [DBID]
ZINC00033323 [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: 615.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.37
    ACD/KOC (pH 5.5): 1098.98
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.64
    ACD/KOC (pH 7.4): 1092.56
    Polar Surface Area: 100 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 232.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  4.567
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1779  (months      )
   Biowin4 (Primary Survey Model) :   3.1309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  4.92E-008 Pa (3.69E-010 mm Hg)
  Log Koa (Koawin est  ): 14.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61 
       Octanol/air (Koa) model:  88.9 
   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 =  64.8217 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7023
      Log Koc:  3.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.207 (BCF = 161)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.632E+009  hours   (1.097E+008 days)
    Half-Life from Model Lake : 2.871E+010  hours   (1.196E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00704         3.96         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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