ChemSpider 2D Image | (8S,9S)-4-(Hydroxymethyl)-8,9-dihydro-8,9-tetraphenediol | C19H16O3

(8S,9S)-4-(Hydroxymethyl)-8,9-dihydro-8,9-tetraphenediol

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID121079

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8S,9S)-4-(Hydroxymethyl)-8,9-dihydro-8,9-tetraphendiol [German] [ACD/IUPAC Name]
(8S,9S)-4-(Hydroxymethyl)-8,9-dihydro-8,9-tetraphenediol [ACD/IUPAC Name]
(8S,9S)-4-(Hydroxyméthyl)-8,9-dihydro-8,9-tétraphènediol [French] [ACD/IUPAC Name]
Benz(a)anthracene-8,9-diol, 8,9-dihydro-4-(hydroxymethyl)-, (8S-trans)-
Benz[a]anthracene-8,9-diol, 8,9-dihydro-4-(hydroxymethyl)-, (8S,9S)- [ACD/Index Name]
(8S,9S)-4-(HYDROXYMETHYL)-8,9-DIHYDROTETRAPHENE-8,9-DIOL
4-Hydroxymethylbenz(a)anthracene-8,9-dihydrodiol
4-HYDROXYMETHYLBENZO[A]ANTHRACENE-8,9-DIHYDRODIOL
4-Ohmba-8,9
88054-38-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 290.4±24.7 °C
Index of Refraction: 1.801
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 563.79
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.95
ACD/KOC (pH 7.4): 563.79
Polar Surface Area: 61 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 205.6±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-014  (Modified Grain method)
    Subcooled liquid VP: 8.8E-012 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):  7.637
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Vinyl/Allyl 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]:  3.929E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0846
   Biowin2 (Non-Linear Model)     :   0.9012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8143  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.1197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4845
 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):  1.17E-009 Pa (8.8E-012 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+003 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7237 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1848
      Log Koc:  3.267 

 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 = 0.580 (BCF = 3.803)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.269E+008  hours   (3.862E+007 days)
    Half-Life from Model Lake : 1.011E+010  hours   (4.213E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.102           1.07         1000       
   Water     26.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 465 hr

Click to predict properties on the Chemicalize site


Advertisement