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ChemSpider 2D Image | (2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)acrylamide | C18H15N3O3S

(2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)acrylamide

  • Molecular FormulaC18H15N3O3S
  • Average mass353.395 Da
  • Monoisotopic mass353.083405 Da
  • ChemSpider ID943763

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-3-(3-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-3-(3-nitrophenyl)prop-2-enamide
(2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-(3-nitrophenyl)acrylamide
(2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)-2-propenamide
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
328023-41-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00836270 [DBID]
ZINC00839034 [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: 636.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.6±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 94.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1235.38
    ACD/KOC (pH 5.5): 5684.74
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1235.29
    ACD/KOC (pH 7.4): 5684.30
    Polar Surface Area: 127 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 254.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 3.78E-010 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):  6.557
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7914
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1120  (months      )
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2044
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9547
 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):  5.04E-008 Pa (3.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.5 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7688 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.4288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.452499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.502500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.254 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.894 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.8E+004
      Log Koc:  4.580 

 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 = 1.374 (BCF = 23.64)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+009  hours   (1.147E+008 days)
    Half-Life from Model Lake : 3.002E+010  hours   (1.251E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00687         1.2          1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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