ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[3-cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide | C22H25ClN2OS

2-(4-Chlorophenyl)-N-[3-cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID2725005

More details:

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

2-(4-Chlorophenyl)-N-[3-cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[3-cyano-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-[3-cyan-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]- [ACD/Index Name]
2-(4-chlorophenyl)-N-(3-cyano-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
2-(4-Chloro-phenyl)-N-[3-cyano-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-acetamide
2-(4-chlorophenyl)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
438471-70-6 [RN]
AC1MQXXK
AGN-PC-0KV6NG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252465 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 6.35
    ACD/BCF (pH 5.5): 39661.06
    ACD/KOC (pH 5.5): 68091.47
    ACD/LogD (pH 7.4): 6.35
    ACD/BCF (pH 7.4): 39660.98
    ACD/KOC (pH 7.4): 68091.32
    Polar Surface Area: 81 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 326.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.28E-009 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):  0.005339
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8163
   Biowin2 (Non-Linear Model)     :   0.8861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1876
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5069
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  2.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3430 E-12 cm3/molecule-sec
      Half-Life =     0.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+005
      Log Koc:  5.061 

 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 = 4.242 (BCF = 1.746e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+008  hours   (9.091E+006 days)
    Half-Life from Model Lake :  2.38E+009  hours   (9.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00292         22.6         1000       
   Water     0.857           4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  43.5            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

    Click to predict properties on the Chemicalize site


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