ChemSpider 2D Image | N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamide | C19H26N2O2S

N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamide

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID3573667

More details:

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

2-Furancarboxamide, N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]tetrahydro- [ACD/Index Name]
N-[3-Cyan-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-[3-Cyano-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
313385-99-8 [RN]
MFCD01342675 [MDL number]
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydrofuran-2-carboxamide
N-[6-(1,1-dimethylpropyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]oxolan-2-ylcarboxamide
Tetrahydro-furan-2-carboxylic acid [3-cyano-6-(1,1-dimethyl-propyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.0±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1282.30
    ACD/KOC (pH 5.5): 5838.45
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1282.28
    ACD/KOC (pH 7.4): 5838.38
    Polar Surface Area: 90 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 292.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  2.541
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1602.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -8.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5685
   Biowin2 (Non-Linear Model)     :   0.5674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0761  (months      )
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1426
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1772
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5600 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4135
      Log Koc:  3.617 

 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 = 2.134 (BCF = 136.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.621E+006  hours   (3.175E+005 days)
    Half-Life from Model Lake : 8.314E+007  hours   (3.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0231          1.25         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.65            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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