ChemSpider 2D Image | 3-Oxo-3-(3-thienyl)propanenitrile | C7H5NOS

3-Oxo-3-(3-thienyl)propanenitrile

  • Molecular FormulaC7H5NOS
  • Average mass151.186 Da
  • Monoisotopic mass151.009186 Da
  • ChemSpider ID2021672

More details:

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

3-Oxo-3-(3-thienyl)propanenitrile [ACD/IUPAC Name]
3-Oxo-3-(3-thiényl)propanenitrile [French] [ACD/IUPAC Name]
3-Oxo-3-(3-thienyl)propannitril [German] [ACD/IUPAC Name]
3-Thiophenepropanenitrile, β-oxo- [ACD/Index Name]
69879-30-7 [RN]
[69879-30-7] [RN]
3-[[(2-Methylphenyl)methyl]thio]-6-(2-pyridinyl)pyridazine;LDN-212320
3-oxo-3-(thiophen-3-yl)propanenitrile
3-oxo-3-thiophen-3-ylpropanenitrile
3-Thenoylacetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_006430 [DBID]
ZINC00108546 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 313.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.3±22.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 39.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.60
    ACD/KOC (pH 5.5): 86.89
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.16
    ACD/KOC (pH 7.4): 52.05
    Polar Surface Area: 69 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 120.3±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)
    Subcooled liquid VP: 0.00363 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):  1.144e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.5046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.484 Pa (0.00363 mm Hg)
  Log Koa (Koawin est  ): 7.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000224 
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  0.00097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8206 E-12 cm3/molecule-sec
      Half-Life =     1.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.92
      Log Koc:  1.228 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.257E+005  hours   (1.357E+004 days)
    Half-Life from Model Lake : 3.554E+006  hours   (1.481E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.05            29.1         1000       
   Water     36.9            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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