ChemSpider 2D Image | 4-Chloro-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide | C14H11ClN2OS

4-Chloro-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide

  • Molecular FormulaC14H11ClN2OS
  • Average mass290.768 Da
  • Monoisotopic mass290.028076 Da
  • ChemSpider ID828481

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

4-Chlor-N-(3-cyan-4,5-dimethyl-2-thienyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(3-cyano-4,5-diméthyl-2-thiényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(3-cyano-4,5-dimethyl-2-thienyl)- [ACD/Index Name]
339125-01-8 [RN]
4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
4-Chloro-N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-benzamide
AC1LIEYL
AGN-PC-0JYHXA
AKOS000456691
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00557858 [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: 391.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.7±27.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 76.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 359.80
    ACD/KOC (pH 5.5): 2350.91
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 359.79
    ACD/KOC (pH 7.4): 2350.82
    Polar Surface Area: 81 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 214.2±5.0 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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  1.436
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -9.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0532
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0637  (months      )
   Biowin4 (Primary Survey Model) :   3.2661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1674
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2593
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8144 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.7
      Log Koc:  2.722 

 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 = 2.655 (BCF = 451.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+008  hours   (7.185E+006 days)
    Half-Life from Model Lake : 1.881E+009  hours   (7.838E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000256        7.17         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.67            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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