ChemSpider 2D Image | 3-(1H-1,3-benzodiazol-2-yl)chromen-2-one | C16H10N2O2

3-(1H-1,3-benzodiazol-2-yl)chromen-2-one

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID639620

More details:

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

2H-1-Benzopyran-2-one, 3-(1H-benzimidazol-2-yl)- [ACD/Index Name]
3-(1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one
3-(1H-1,3-benzodiazol-2-yl)chromen-2-one
3-(1H-Benzimidazol-2-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
1032-97-9 [RN]
2H-1-benzopyran-2-one, 3-(1H-benzimidazol-2-yl)
2h-1-benzopyran-2-one,3-(1h-benzimidazol-2-yl)-
3-(1H-benzimidazol-2-yl)-2H-1-benzopyran-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01020189 [DBID]
CBDivE_000072 [DBID]
ChemDiv3_003054 [DBID]
EU-0043920 [DBID]
ZINC00146101 [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: 546.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.1±32.9 °C
    Index of Refraction: 1.740
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 164.09
    ACD/KOC (pH 5.5): 1233.88
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 218.49
    ACD/KOC (pH 7.4): 1642.95
    Polar Surface Area: 55 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 71.4±3.0 dyne/cm
    Molar Volume: 184.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-009 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):  142.8
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.164 mg/L

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

 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]:  9.570E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7969
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1710
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 11.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  0.0938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1512 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3677
      Log Koc:  3.565 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+007  hours   (1.864E+006 days)
    Half-Life from Model Lake : 4.879E+008  hours   (2.033E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0454          0.852        1000       
   Water     22.9            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 560 hr

    Click to predict properties on the Chemicalize site


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