ChemSpider 2D Image | 2-[(E)-(1,3-Benzodioxol-5-ylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C17H14N2O2S

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

  • Molecular FormulaC17H14N2O2S
  • Average mass310.370 Da
  • Monoisotopic mass310.077606 Da
  • ChemSpider ID7859925

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(1,3-Benzodioxol-5-ylmethylen)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-(1,3-Benzodioxol-5-ylmethylene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-(1,3-Benzodioxol-5-ylméthylène)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-{[(E)-1,3-Benzodioxol-5-ylmethylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 2-[[(1E)-1,3-benzodioxol-5-ylmethylene]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
1340483-67-1 [RN]
2-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-{[(E)-1,3-benzodioxol-5-ylmethylidene]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

AG-690/36332013 [DBID]
BAS 00464589 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 86.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 709.69
    ACD/KOC (pH 5.5): 3820.26
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 711.42
    ACD/KOC (pH 7.4): 3829.58
    Polar Surface Area: 83 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 221.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-009  (Modified Grain method)
    Subcooled liquid VP: 4.19E-007 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):  11.49
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2121
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6649
 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):  5.59E-005 Pa (4.19E-007 mm Hg)
  Log Koa (Koawin est  ): 6.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  6.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  5.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 385.0153 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.002 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.042500 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.614 Hrs
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  557.3
      Log Koc:  2.746 

 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 = 1.737 (BCF = 54.61)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.38  hours   (3.433 days)
    Half-Life from Model Lake :       1046  hours   (43.6 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.26  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0237          0.472        1000       
   Water     18              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.603           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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