ChemSpider 2D Image | N-[(6R)-3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide | C18H24N2OS

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

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID5390004

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Cyclopropanecarboxamide, N-[(6R)-3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]- [ACD/Index Name]
N-[(6R)-3-Cyan-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[(6R)-3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[(6R)-3-Cyano-6-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]

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

ZINC02747646 [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: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.6±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1848.87
ACD/KOC (pH 5.5): 7586.63
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1848.87
ACD/KOC (pH 7.4): 7586.63
Polar Surface Area: 81 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 270.5±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  2.222
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.6 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 :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9301
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1511  (months      )
   Biowin4 (Primary Survey Model) :   3.3779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7999
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 10.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.00397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8707 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+004
      Log Koc:  4.349 

 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 = 2.348 (BCF = 222.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.548E+004  hours   (3145 days)
    Half-Life from Model Lake : 8.235E+005  hours   (3.431E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0346          1.37         1000       
   Water     13              1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.54            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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