ChemSpider 2D Image | 4,4'-Dimethoxy-9,9',10,10'-tetrahydro-1,1'-biphenanthrene-2,2',7,7'-tetrol | C30H26O6

4,4'-Dimethoxy-9,9',10,10'-tetrahydro-1,1'-biphenanthrene-2,2',7,7'-tetrol

  • Molecular FormulaC30H26O6
  • Average mass482.524 Da
  • Monoisotopic mass482.172943 Da
  • ChemSpider ID9492618

More details:

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

[1,1'-Biphenanthrene]-2,2',7,7'-tetrol, 9,9',10,10'-tetrahydro-4,4'-dimethoxy- [ACD/Index Name]
4,4'-Dimethoxy-9,9',10,10'-tetrahydro-1,1'-biphenanthren-2,2',7,7'-tetrol [German] [ACD/IUPAC Name]
4,4'-Dimethoxy-9,9',10,10'-tetrahydro-1,1'-biphenanthrene-2,2',7,7'-tetrol [ACD/IUPAC Name]
4,4'-Diméthoxy-9,9',10,10'-tétrahydro-1,1'-biphénanthrène-2,2',7,7'-tétrol [French] [ACD/IUPAC Name]
120090-80-4 [RN]
126721-53-7 [RN]
Blestriarene A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 446.8±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19155.41
ACD/KOC (pH 5.5): 40370.16
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 12428.74
ACD/KOC (pH 7.4): 26193.66
Polar Surface Area: 99 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 349.7±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-020  (Modified Grain method)
    Subcooled liquid VP: 1E-016 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):  0.0001096
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5746e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-025  atm-m3/mole
   Group Method:   1.02E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -22.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4636
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9427  (months      )
   Biowin4 (Primary Survey Model) :   3.1904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2323
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1053
 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):  1.33E-014 Pa (1E-016 mm Hg)
  Log Koa (Koawin est  ): 30.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+008 
       Octanol/air (Koa) model:  6.43E+017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.8145 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.907E+008
      Log Koc:  8.592 

 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 = 4.138 (BCF = 1.375e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.261E+020  hours   (5.254E+018 days)
    Half-Life from Model Lake : 1.376E+021  hours   (5.731E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       5.02e-007       1.24         1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.2e+003 hr

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