ChemSpider 2D Image | Dibenzo[b,d]thiophen-4-ylacetonitrile | C14H9NS

Dibenzo[b,d]thiophen-4-ylacetonitrile

  • Molecular FormulaC14H9NS
  • Average mass223.293 Da
  • Monoisotopic mass223.045563 Da
  • ChemSpider ID788604

More details:

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

Dibenzo[b,d]thiophen-4-ylacetonitril [German] [ACD/IUPAC Name]
Dibenzo[b,d]thiophen-4-ylacetonitrile [ACD/IUPAC Name]
Dibenzo[b,d]thiophén-4-ylacétonitrile [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene-4-acetonitrile [ACD/Index Name]
19806-54-3 [RN]
2-dibenzothiophen-4-ylacetonitrile
AC1LIBHI
AGN-PC-0JXTVT
dibenzo[b,d]thien-4-ylacetonitrile
MCULE-4149251488
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-472/32218019 [DBID]
ZINC00480605 [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: 435.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.9±21.8 °C
    Index of Refraction: 1.738
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.84
    ACD/KOC (pH 5.5): 4194.35
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.84
    ACD/KOC (pH 7.4): 4194.35
    Polar Surface Area: 52 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 173.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.7047
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.41 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4729 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+004
      Log Koc:  4.101 

 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 = 2.272 (BCF = 187.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.746E+005  hours   (7276 days)
    Half-Life from Model Lake : 1.905E+006  hours   (7.938E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0361          17.7         1000       
   Water     11.5            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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