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4,4'-[(4-Hydroxyphenyl)methylene]bis(2-cyclohexyl-6-methylphenol)

ChemSpider ID: 13184876
Molecular Formula: C₃₃H₄₀O₃
Average mass: 484.668915 Da
Monoisotopic mass: 484.29776 Da
Systematic name

4,4'-[(4-Hydroxyphenyl)methylene]bis(2-cyclohexyl-6-methylphenol)
SMILES and InChIs

SMILES:

Oc1ccc(cc1)C(c2cc(C)c(O)c(c2)C3CCCCC3)c4cc(c(O)c(C)c4)C5CCCCC5 Copied

Std. InChI:

InChI=1S/C33H40O3/c1-21-17-26(19-29(32(21)35)23-9-5-3-6-10-23)31(25-13-15-28(34)16-14-25)27-18-22(2)33(36)30(20-27)24-11-7-4-8-12-24/h13-20,23-24,31,34-36H,3-12H2,1-2H3 Copied

Std. InChIKey:

BSPVVAVVKFMKIB-UHFFFAOYSA-N Copied
Cite this record
CSID:13184876, http://www.chemspider.com/Chemical-Structure.13184876.html (accessed 22:41, May 23, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	9.439	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	9.44	ACD/LogD (pH 7.4):	9.44
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	3250931.00	ACD/KOC (pH 7.4):	3239351.00
#H bond acceptors:	3	#H bond donors:	3
#Freely Rotating Bonds:	8	Polar Surface Area:	60.69 Å²
Index of Refraction:	1.611	Molar Refractivity:	146.986 cm³
Molar Volume:	422.924 cm³	Polarizability:	58.27 10^-24cm³
Surface Tension:	49.9370002746582 dyne/cm	Density:	1.146 g/cm³
Flash Point:	233.627 °C	Enthalpy of Vaporization:	89.055 kJ/mol
Boiling Point:	572.882 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-017  (Modified Grain method)
    Subcooled liquid VP: 4.62E-014 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):  2.717e-006
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6195e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9230  (months      )
   Biowin4 (Primary Survey Model) :   2.9249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8730
 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):  6.16E-012 Pa (4.62E-014 mm Hg)
  Log Koa (Koawin est  ): 24.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+005 
       Octanol/air (Koa) model:  1.25E+012 
   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 = 102.1861 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 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    :  7.676E+009
      Log Koc:  9.885 

 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: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.023E+012  hours   (2.51E+011 days)
    Half-Life from Model Lake : 6.571E+013  hours   (2.738E+012 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       0.00976         2.51         1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.52e+003 hr