ChemSpider 2D Image | (2R,3R,4R)-1,2,3,4-Tetrahydro-2,3,4-tetraphenetriol | C18H16O3

(2R,3R,4R)-1,2,3,4-Tetrahydro-2,3,4-tetraphenetriol

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID4450148

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,4R)-1,2,3,4-Tetrahydro-2,3,4-tetraphenetriol [ACD/IUPAC Name]
(2R,3R,4R)-1,2,3,4-Tétrahydro-2,3,4-tétraphènetriol [French] [ACD/IUPAC Name]
(2R,3R,4R)-1,2,3,4-Tetrahydro-2,3,4-tetraphentriol [German] [ACD/IUPAC Name]
1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
Benz[a]anthracene-2,3,4-triol, 1,2,3,4-tetrahydro-, (2R,3R,4R)- [ACD/Index Name]
BZR

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 256.9±24.7 °C
Index of Refraction: 1.799
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.43
ACD/KOC (pH 5.5): 1048.33
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.43
ACD/KOC (pH 7.4): 1048.33
Polar Surface Area: 61 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 195.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.08E-011 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):  6.182
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1449
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4611
 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):  5.44E-009 Pa (4.08E-011 mm Hg)
  Log Koa (Koawin est  ): 12.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  551 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0610 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  956.4
      Log Koc:  2.981 

 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 = 1.375 (BCF = 23.73)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+008  hours   (1.716E+007 days)
    Half-Life from Model Lake : 4.493E+009  hours   (1.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.142           1.73         1000       
   Water     24.6            360          1000       
   Soil      75              720          1000       
   Sediment  0.239           3.24e+003    0          
     Persistence Time: 494 hr

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