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Search term: 175202-70-7 (Found by approved synonym)
ChemSpider 2D Image | 3-(Ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile | C13H15NOS2

3-(Ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile

  • Molecular FormulaC13H15NOS2
  • Average mass265.394 Da
  • Monoisotopic mass265.059509 Da
  • ChemSpider ID2059068

More details:

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

175202-70-7 [RN]
3-(Ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophen-1-carbonitril [German] [ACD/IUPAC Name]
3-(Ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile [ACD/IUPAC Name]
3-(Éthylsulfanyl)-6,6-diméthyl-4-oxo-4,5,6,7-tétrahydro-2-benzothiophène-1-carbonitrile [French] [ACD/IUPAC Name]
Benzo[c]thiophene-1-carbonitrile, 3-(ethylthio)-4,5,6,7-tetrahydro-6,6-dimethyl-4-oxo- [ACD/Index Name]
[175202-70-7] [RN]
3-(ETHYLSULFANYL)-6,6-DIMETHYL-4-OXO-5,7-DIHYDRO-2-BENZOTHIOPHENE-1-CARBONITRILE
3-(ETHYLTHIO)-6,6-DIMETHYL-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBONITRILE
3-ethylthio-6,6-dimethyl-4-oxo-5,6,7-trihydrobenzo[1,2-c]thiophenecarbonitrile
MFCD00084979 [MDL number]

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

Maybridge1_004755 [DBID]
ZINC04286372 [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: 404.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.4±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 72.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.68
    ACD/KOC (pH 5.5): 2624.77
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.68
    ACD/KOC (pH 7.4): 2624.77
    Polar Surface Area: 94 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 213.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  4.643
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3446
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7296 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  789.5
      Log Koc:  2.897 

 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 = 1.486 (BCF = 30.62)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.202E+005  hours   (1.751E+004 days)
    Half-Life from Model Lake : 4.584E+006  hours   (1.91E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0111          13.7         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.21            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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