ChemSpider 2D Image | 1,1'-(2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl-3,3'-biphenyldiyl)diethanone | C22H26O8

1,1'-(2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl-3,3'-biphenyldiyl)diethanone

  • Molecular FormulaC22H26O8
  • Average mass418.437 Da
  • Monoisotopic mass418.162781 Da
  • ChemSpider ID129093

More details:






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

1,1'-(2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl-3,3'-biphenyldiyl)diethanon [German] [ACD/IUPAC Name]
1,1'-(2,2'-Dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl-3,3'-biphenyldiyl)diethanone [ACD/IUPAC Name]
1,1'-(2,2'-Dihydroxy-4,4',6,6'-tétraméthoxy-5,5'-diméthyl-3,3'-biphényldiyl)diéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-(2,2'-dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl(1,1'-biphenyl)-3,3'-diyl)bis-
Ethanone, 1,1'-(2,2'-dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis- [ACD/Index Name]
91925-83-6 [RN]
Contortin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 186.0±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 572.14
ACD/KOC (pH 5.5): 3275.57
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 527.18
ACD/KOC (pH 7.4): 3018.23
Polar Surface Area: 112 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 343.2±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  0.3718
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-016  atm-m3/mole
   Group Method:   1.34E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -13.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4306
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9601  (months      )
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6975
   Biowin6 (MITI Non-Linear Model):   0.2913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2952
 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):  9.81E-010 Pa (7.36E-012 mm Hg)
  Log Koa (Koawin est  ): 18.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+003 
       Octanol/air (Koa) model:  2.31E+006 
   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 = 204.0744 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  2.13E+004
      Log Koc:  4.328 

 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 = 2.410 (BCF = 257.1)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.412E+012  hours   (1.422E+011 days)
    Half-Life from Model Lake : 3.722E+013  hours   (1.551E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000253        1.26         1000       
   Water     5.65            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.65e+003 hr




                    

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