ChemSpider 2D Image | 2-(1,3-Dihydro-benzoimidazol-2-ylidene)-indan-1,3-dione | C16H10N2O2

2-(1,3-Dihydro-benzoimidazol-2-ylidene)-indan-1,3-dione

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID4532063

More details:

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

1H-Indene-1,3(2H)-dione, 2-(1,3-dihydro-2H-benzimidazol-2-ylidene)- [ACD/Index Name]
2-(1,3-Dihydro-2H-benzimidazol-2-yliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(1,3-Dihydro-2H-benzimidazol-2-ylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-indan-1,3-dione
63786-62-9 [RN]
MFCD00170582 [MDL number]
2-(1,3-dihydrobenzimidazol-2-ylidene)indene-1,3-dione
2-(1,3-DIHYDROBENZOIMIDAZOL-2-YLIDENE)INDENE-1,3-DIONE
2-(1H-Benzo[d]imidazol-2(3H)-ylidene)-1H-indene-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00538181 [DBID]
CBDivE_003231 [DBID]
NSC366216 [DBID]
ZINC00357211 [DBID]
ZINC03832889 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 400.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 158.2±28.9 °C
    Index of Refraction: 1.709
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.06
    ACD/KOC (pH 5.5): 339.06
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.06
    ACD/KOC (pH 7.4): 339.08
    Polar Surface Area: 58 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 185.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-007 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):  271.9
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1688
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0823
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2668
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4878 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.5
      Log Koc:  2.289 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+010  hours   (9.926E+008 days)
    Half-Life from Model Lake : 2.599E+011  hours   (1.083E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.36e-006       3.33         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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