ChemSpider 2D Image | (2E)-2-Phenyl-3-(2-thienyl)acrylonitrile | C13H9NS

(2E)-2-Phenyl-3-(2-thienyl)acrylonitrile

  • Molecular FormulaC13H9NS
  • Average mass211.282 Da
  • Monoisotopic mass211.045563 Da
  • ChemSpider ID1267986

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Phenyl-3-(2-thienyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-Phenyl-3-(2-thienyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-Phényl-3-(2-thiényl)acrylonitrile [French] [ACD/IUPAC Name]
72030-16-1 [RN]
Benzeneacetonitrile, α-(2-thienylmethylene)-, (αE)- [ACD/Index Name]
MFCD00159548 [MDL number]
(2E)-2-phenyl-3-(2-thienyl)prop-2-enenitrile
(2E)-2-PHENYL-3-(THIOPHEN-2-YL)PROP-2-ENENITRILE
(E)-2-phenyl-3-thiophen-2-ylprop-2-enenitrile
2-Phenyl-3-(thiophen-2-yl)acrylonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-405/40000809 [DBID]
ZINC04826475 [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: 341.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.2±24.6 °C
    Index of Refraction: 1.666
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1083.42
    ACD/KOC (pH 5.5): 5174.97
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1083.42
    ACD/KOC (pH 7.4): 5174.97
    Polar Surface Area: 52 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 175.4±3.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 8.45E-005 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):  24.82
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0820
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2173
 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):  0.0113 Pa (8.45E-005 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00953 
       Mackay model           :  0.0209 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6968 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6838
      Log Koc:  3.835 

 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 = 1.935 (BCF = 86.18)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5675  hours   (236.5 days)
    Half-Life from Model Lake : 6.203E+004  hours   (2585 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           7.04         1000       
   Water     16.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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