ChemSpider 2D Image | 2-[(E)-(1-Phenylpentylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C20H22N2S

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

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID7942730
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(E)-(1-Phenylpentyliden)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-(1-Phenylpentylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-(1-Phénylpentylidène)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-[[(1E)-1-phenylpentylidene]amino]- [ACD/Index Name]
2-((1E)-2-phenyl-1-azahex-1-enyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-(1-Phenyl-pentylideneamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
2-{[(1E)-1-phenylpentylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14351.89
ACD/KOC (pH 5.5): 32864.79
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14394.75
ACD/KOC (pH 7.4): 32962.93
Polar Surface Area: 64 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 284.1±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.004089
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039771 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 :   2.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -2.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1375
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2223
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 9.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7377 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 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): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.601E+005
      Log Koc:  5.748 

 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 = 4.646 (BCF = 4.425e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.768  hours
    Half-Life from Model Lake :      224.4  hours   (9.35 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.021           1.37         1000       
   Water     2.06            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.02e+003 hr




                    

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