ChemSpider 2D Image | 2-(Benzylidene-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile | C16H14N2S

2-(Benzylidene-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile

  • Molecular FormulaC16H14N2S
  • Average mass266.361 Da
  • Monoisotopic mass266.087769 Da
  • ChemSpider ID7859731

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(Benzylidene-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-[(E)-Benzylidenamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-Benzylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-Benzylidèneamino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-{[(E)-Phenylmethylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-[[(1E)-phenylmethylene]amino]- [ACD/Index Name]
(E)-2-(benzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
142994-71-6 [RN]
2-((1E)-2-phenyl-1-azavinyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-[(E)-(phenylmethylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00414201 [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: 513.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1383.29
    ACD/KOC (pH 5.5): 6162.80
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1384.23
    ACD/KOC (pH 7.4): 6167.02
    Polar Surface Area: 64 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 220.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-006 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):  1.529
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -2.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0558
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1016
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1301
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 7.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  2.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.000217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8657 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.154E+004
      Log Koc:  4.712 

 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 = 2.756 (BCF = 570.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.64  hours
    Half-Life from Model Lake :      307.4  hours   (12.81 days)

 Removal In Wastewater Treatment:
    Total removal:              56.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.48  percent
    Total to Air:                1.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0713          1.39         1000       
   Water     12.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  9.23            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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