ChemSpider 2D Image | (2,3-Dihydro-1,4-benzodioxin-6-ylmethylene)malononitrile | C12H8N2O2

(2,3-Dihydro-1,4-benzodioxin-6-ylmethylene)malononitrile

  • Molecular FormulaC12H8N2O2
  • Average mass212.204 Da
  • Monoisotopic mass212.058578 Da
  • ChemSpider ID2409400

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

(2,3-Dihydro-1,4-benzodioxin-6-ylmethylen)malononitril [German] [ACD/IUPAC Name]
(2,3-Dihydro-1,4-benzodioxin-6-ylmethylene)malononitrile [ACD/IUPAC Name]
(2,3-Dihydro-1,4-benzodioxin-6-ylméthylène)malononitrile [French] [ACD/IUPAC Name]
2-(2,3-Dihydro-benzo[1,4]dioxin-6-ylmethylene)-malononitrile
Propanedinitrile, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylene]- [ACD/Index Name]
(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)propanedinitrile
(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylmethylene)methane-1,1-dicarbonitrile
2-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methylene)malononitrile
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)propanedinitrile
2-[(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]propanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08753574 [DBID]
ZINC04342407 [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: 385.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 162.8±17.4 °C
    Index of Refraction: 1.622
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.36
    ACD/KOC (pH 5.5): 245.98
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.36
    ACD/KOC (pH 7.4): 245.98
    Polar Surface Area: 66 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 162.4±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  290.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3683.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5243
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.5926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5923
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7282 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.2
      Log Koc:  2.778 

 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 = 0.968 (BCF = 9.286)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+007  hours   (1.676E+006 days)
    Half-Life from Model Lake : 4.389E+008  hours   (1.829E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000202        7.6          1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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