ChemSpider 2D Image | 3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide | C15H13ClN4O3S

3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide

  • Molecular FormulaC15H13ClN4O3S
  • Average mass364.807 Da
  • Monoisotopic mass364.039673 Da
  • ChemSpider ID2207228

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

3-Chlor-N-[3-(1H-imidazol-1-yl)propyl]-6-nitro-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-6-nitro-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-6-nitro-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-6-nitro- [ACD/Index Name]
(3-chloro-6-nitrobenzo[b]thiophen-2-yl)-N-(3-imidazolylpropyl)carboxamide
3-Chloro-6-nitro-benzo[b]thiophene-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
3-chloro-6-nitro-N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-1-benzothiophene-2-carboxamide
3-chloro-N-(3-imidazol-1-ylpropyl)-6-nitro-benzothiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026028 [DBID]
ZINC02769554 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 666.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 356.9±31.5 °C
    Index of Refraction: 1.721
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 2.50
    ACD/KOC (pH 5.5): 25.22
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 54.89
    ACD/KOC (pH 7.4): 553.98
    Polar Surface Area: 121 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 66.7±7.0 dyne/cm
    Molar Volume: 235.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  2.473
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2966
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9626  (months      )
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2304
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8427
 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):  9.17E-009 Pa (6.88E-011 mm Hg)
  Log Koa (Koawin est  ): 16.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  327 
       Octanol/air (Koa) model:  1.09E+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 =  49.6527 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.585 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    :  7053
      Log Koc:  3.848 

 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 = 1.932 (BCF = 85.48)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.712E+011  hours   (3.213E+010 days)
    Half-Life from Model Lake : 8.413E+012  hours   (3.506E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000162        5.17         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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