ChemSpider 2D Image | 1a,11b-Dihydrotetrapheno[5,6-b]oxiren-11-ylmethanol | C19H14O2

1a,11b-Dihydrotetrapheno[5,6-b]oxiren-11-ylmethanol

  • Molecular FormulaC19H14O2
  • Average mass274.313 Da
  • Monoisotopic mass274.099365 Da
  • ChemSpider ID34895

More details:

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

1a,11b-Dihydrotetrapheno[5,6-b]oxiren-11-ylmethanol [ACD/IUPAC Name]
1a,11b-Dihydrotetrapheno[5,6-b]oxiren-11-ylmethanol [German] [ACD/IUPAC Name]
1a,11b-Dihydrotétraphéno[5,6-b]oxirén-11-ylméthanol [French] [ACD/IUPAC Name]
Benz[3,4]anthra[1,2-b]oxirene-11-methanol, 1a,11b-dihydro- [ACD/Index Name]
1a,11b-Dihydrobenz(3,4)anthra(1,2-b)oxirene-11-methanol
38554-81-3 [RN]
7-Hydroxymethylbenz(a)anthracene 5,6-oxide
7-Hydroxymethylbenz(a)anthracene-5,6-epoxide
7-Hydroxymethylbenzanthracene 5,6-oxide
Benz(3,4)anthra(1,2-b)oxirene-11-methanol, 1a,11b-dihydro-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 260.0±21.6 °C
Index of Refraction: 1.742
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.93
ACD/KOC (pH 5.5): 3664.45
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.93
ACD/KOC (pH 7.4): 3664.45
Polar Surface Area: 33 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 203.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  4.611
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0884
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  16.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8105 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2290
      Log Koc:  3.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.530E+003  L/mol-sec
  Ka Half-Life at pH 7:      45.650  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.331 (BCF = 21.42)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.979E+008  hours   (3.741E+007 days)
    Half-Life from Model Lake : 9.795E+009  hours   (4.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00135         3.26         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.809           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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