ChemSpider 2D Image | MFCD02170901 | C12H8N2O

MFCD02170901

  • Molecular FormulaC12H8N2O
  • Average mass196.205 Da
  • Monoisotopic mass196.063660 Da
  • ChemSpider ID111426

More details:

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

1a,9b-Dihydrooxireno[2,3-f][1,10]phenanthroline
1a,9b-Dihydrooxireno[f][1,10]phenanthrolin [German] [ACD/IUPAC Name]
1a,9b-Dihydrooxireno[f][1,10]phenanthroline [ACD/IUPAC Name]
1a,9b-Dihydrooxiréno[f][1,10]phénanthroline [French] [ACD/IUPAC Name]
1a,9b-dihydrooxireno[f]-1,10-phenanthroline
5,6-Epoxy-5,6-dihydro-[1,10]phenanthroline
65115-91-5 [RN]
MFCD02170901
Oxireno(f)(1,10)phenanthroline, 1a,9b-dihydro-
Oxireno[f][1,10]phenanthroline, 1a,9b-dihydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

578789_ALDRICH [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: 408.2±35.0 °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: 136.0±15.6 °C
Index of Refraction: 1.688
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.76
ACD/KOC (pH 5.5): 134.20
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 143.21
Polar Surface Area: 38 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 142.3±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000317 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):  672.4
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3236.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -10.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0024
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3546
 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):  0.0423 Pa (0.000317 mm Hg)
  Log Koa (Koawin est  ): 11.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-005 
       Octanol/air (Koa) model:  0.0908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00256 
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1292 E-12 cm3/molecule-sec
      Half-Life =     5.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2090
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.574E+002  L/mol-sec
  Ka Half-Life at pH 7:       2.245  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+009  hours   (7.302E+007 days)
    Half-Life from Model Lake : 1.912E+010  hours   (7.965E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.2e-006        121          1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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