ChemSpider 2D Image | 6,9-Dimethyl-1a,2,3,9c-tetrahydrophenanthro[3,4-b]oxirene-2,3-diol | C16H16O3

6,9-Dimethyl-1a,2,3,9c-tetrahydrophenanthro[3,4-b]oxirene-2,3-diol

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID114740

More details:

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

6,9-Dimethyl-1a,2,3,9c-tetrahydrophenanthro[3,4-b]oxiren-2,3-diol [German] [ACD/IUPAC Name]
6,9-Dimethyl-1a,2,3,9c-tetrahydrophenanthro[3,4-b]oxirene-2,3-diol [ACD/IUPAC Name]
6,9-Diméthyl-1a,2,3,9c-tétrahydrophénanthro[3,4-b]oxirène-2,3-diol [French] [ACD/IUPAC Name]
Phenanthro[3,4-b]oxirene-2,3-diol, 1a,2,3,9c-tetrahydro-6,9-dimethyl- [ACD/Index Name]
122033-85-6 [RN]
122089-49-0 [RN]
7,8-dihydroxy-5,6-epoxy-1,4-dimethyl-5,6,7,8-tetrahydrophenanthrene
anti-7,8-Diol-5,6-epoxy-1,4-dimethylphenanthrene
syn-7,8-Diol-5,6-epoxy-1,4-dimethylphenanthrene

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

CCRIS 3238 [DBID]
CCRIS 3239 [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: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.3±28.7 °C
Index of Refraction: 1.715
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.42
ACD/KOC (pH 5.5): 639.89
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.42
ACD/KOC (pH 7.4): 639.89
Polar Surface Area: 53 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 186.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-008 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):  74.01
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  624.09 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 :   9.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.3384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3946
   Biowin6 (MITI Non-Linear Model):   0.1664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1358
 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):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1740 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.29
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.311E+001  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.714E+001  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       1.097  days     [cis-isomer]
  Ka Half-Life at pH 7:       4.680  days     [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.63)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.411E+008  hours   (3.921E+007 days)
    Half-Life from Model Lake : 1.027E+010  hours   (4.278E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000786        1.18         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 768 hr

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