ChemSpider 2D Image | 1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)di(1-propanone) | C20H22O6

1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)di(1-propanone)

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID1382630

More details:

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

1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)di(1-propanon) [German] [ACD/IUPAC Name]
1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)di(1-propanone) [ACD/IUPAC Name]
1,1'-(6,6'-Dihydroxy-5,5'-diméthoxy-3,3'-biphényldiyl)di(1-propanone) [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(6,6'-dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis- [ACD/Index Name]
1-(6,2'-Dihydroxy-5,3'-dimethoxy-5'-propionyl-biphenyl-3-yl)-propan-1-one
1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-diyl)bis(propan-1-one)
1,1'(6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl)dipropan-1-one
1,1'-(6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl)dipropan-1-one
1,1-(6,6-dihydroxy-5,5-dimethoxybiphenyl-3,3-diyl)dipropan-1-one
1-[4-hydroxy-3-(2-hydroxy-3-methoxy-5-propanoylphenyl)-5-methoxyphenyl]propan- 1-one
More...

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

ZINC02090860 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 197.4±23.6 °C
    Index of Refraction: 1.572
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.02
    ACD/KOC (pH 5.5): 579.81
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 34.22
    ACD/KOC (pH 7.4): 388.90
    Polar Surface Area: 93 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 295.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  22.84
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-020  atm-m3/mole
   Group Method:   3.54E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -17.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.2471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0783
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 20.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  4.05E+007 
   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 =  26.0815 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.921 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    :  2625
      Log Koc:  3.419 

 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 = 0.608 (BCF = 4.056)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.131E+013  hours   (1.305E+012 days)
    Half-Life from Model Lake : 3.416E+014  hours   (1.423E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.91e-006       9.84         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement