ChemSpider 2D Image | MFCD01830529 | C11H6N2O2S

MFCD01830529

  • Molecular FormulaC11H6N2O2S
  • Average mass230.242 Da
  • Monoisotopic mass230.014999 Da
  • ChemSpider ID718076

More details:

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

(1,1-Dioxido-1-benzothiophen-3(2H)-yliden)malononitril [German] [ACD/IUPAC Name]
(1,1-Dioxido-1-benzothiophen-3(2H)-ylidene)malononitrile [ACD/IUPAC Name]
(1,1-Dioxydo-1-benzothiophén-3(2H)-ylidène)malononitrile [French] [ACD/IUPAC Name]
2-(1,1-dioxido-1-benzothien-3(2H)-ylidene)malononitrile
2-(1,1-Dioxidobenzo[b]thien-3(2H)-ylidene)propanedinitrile
74228-25-4 [RN]
MFCD01830529
Propanedinitrile, 2-(1,1-dioxidobenzo[b]thien-3(2H)-ylidene)- [ACD/Index Name]
2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile
3-(dicyanomethylene)-2,3-dihydrobenzothiophene-1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00339182 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.5±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 56.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 105.48
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.71
    ACD/KOC (pH 7.4): 105.48
    Polar Surface Area: 90 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 74.2±3.0 dyne/cm
    Molar Volume: 153.7±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  4773
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4834e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2519
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2231
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3344
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8705 E-12 cm3/molecule-sec
      Half-Life =     1.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.308 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.034125 E-17 cm3/molecule-sec
      Half-Life =    33.582 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  884.1
      Log Koc:  2.946 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.384E+008  hours   (2.243E+007 days)
    Half-Life from Model Lake : 5.874E+009  hours   (2.447E+008 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       3.2e-005        31.3         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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