ChemSpider 2D Image | dicurcuphenol D | C30H42O2

dicurcuphenol D

  • Molecular FormulaC30H42O2
  • Average mass434.653 Da
  • Monoisotopic mass434.318481 Da
  • ChemSpider ID10480888

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[1,1'-Biphenyl]-2,2'-diol, 3,3'-bis[(1S)-1,5-dimethyl-4-hexen-1-yl]-6,6'-dimethyl- [ACD/Index Name]
6,6'-Dimethyl-3,3'-bis[(2S)-6-methyl-5-hepten-2-yl]-2,2'-biphenyldiol [ACD/IUPAC Name]
6,6'-Dimethyl-3,3'-bis[(2S)-6-methyl-5-hepten-2-yl]-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
6,6'-Diméthyl-3,3'-bis[(2S)-6-méthyl-5-heptén-2-yl]-2,2'-biphényldiol [French] [ACD/IUPAC Name]
dicurcuphenol D
dicurcuphenol E

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

Density: 1.0±0.1 g/cm3
Boiling Point: 525.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 212.0±24.7 °C
Index of Refraction: 1.549
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2609242.25
ACD/LogD (pH 7.4): 9.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2586270.50
Polar Surface Area: 40 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 436.2±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) =  11.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.309e-006
       log Kow used: 11.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1144e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   6.43E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.40  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9909
   Biowin2 (Non-Linear Model)     :   0.7235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0520  (months      )
   Biowin4 (Primary Survey Model) :   3.0259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1437
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8110
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  3.99E+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 = 334.7193 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.008 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  4.17E+008
      Log Koc:  8.620 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.898E+007  hours   (7.91E+005 days)
    Half-Life from Model Lake : 2.071E+008  hours   (8.629E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00229         0.226        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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