ChemSpider 2D Image | 2-[(E)-(1H-Indol-3-ylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C18H15N3S

2-[(E)-(1H-Indol-3-ylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC18H15N3S
  • Average mass305.397 Da
  • Monoisotopic mass305.098663 Da
  • ChemSpider ID12031247

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(1H-Indol-3-ylmethylen)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-(1H-Indol-3-ylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-(1H-Indol-3-ylméthylène)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-{[(E)-1H-Indol-3-ylmethylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-[[(1E)-1H-indol-3-ylmethylene]amino]- [ACD/Index Name]
(E)-2-(((1H-indol-3-yl)methylene)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-((1E)-2-indol-3-yl-1-azavinyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-[(1H-Indol-3-ylmethylene)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-{[(E)-1H-indol-3-ylmethylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
324065-22-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.0±31.5 °C
Index of Refraction: 1.727
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1972.84
ACD/KOC (pH 5.5): 7945.24
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1974.68
ACD/KOC (pH 7.4): 7952.66
Polar Surface Area: 80 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 229.0±7.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.2504
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -8.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0185
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1654
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0916
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.2705 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.764E+005
      Log Koc:  5.678 

 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 = 3.262 (BCF = 1827)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+007  hours   (5.303E+005 days)
    Half-Life from Model Lake : 1.388E+008  hours   (5.785E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00786         1.22         1000       
   Water     8               900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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