ChemSpider 2D Image | 3-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide | C20H17ClN2O2S

3-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID20705436

More details:

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

3-Chlor-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[4-(1-pyrrolidinylcarbonyl)phényl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[4-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
(3-chlorobenzo[b]thiophen-2-yl)-N-[4-(pyrrolidinylcarbonyl)phenyl]carboxamide
3-Chloro-benzo[b]thiophene-2-carboxylic acid [4-(pyrrolidine-1-carbonyl)-phenyl]-amide
3-chloro-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
940526-04-5 [RN]
AGN-PC-01CY8G
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±28.7 °C
    Index of Refraction: 1.722
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 619.62
    ACD/KOC (pH 5.5): 3469.01
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.47
    ACD/KOC (pH 7.4): 3468.18
    Polar Surface Area: 78 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 271.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1.621
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.872E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.7131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0336  (months      )
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0288
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9454
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  457 
   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 =  42.5842 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.014 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    :  8206
      Log Koc:  3.914 

 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 = 2.338 (BCF = 217.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.817E+009  hours   (4.091E+008 days)
    Half-Life from Model Lake : 1.071E+011  hours   (4.462E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00748         6.03         1000       
   Water     8.79            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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