ChemSpider 2D Image | 3-(5'-{[3,4-Bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propyl-4-biphenylyl)-3-pentanol | C30H38O4

3-(5'-{[3,4-Bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propyl-4-biphenylyl)-3-pentanol

  • Molecular FormulaC30H38O4
  • Average mass462.620 Da
  • Monoisotopic mass462.277008 Da
  • ChemSpider ID11364718

More details:

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

1,2-Benzenedimethanol, 4-[[[4'-(1-ethyl-1-hydroxypropyl)-6-methyl-2'-propyl[1,1'-biphenyl]-3-yl]oxy]methyl]- [ACD/Index Name]
3-(5'-{[3,4-Bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propyl-4-biphenylyl)-3-pentanol [ACD/IUPAC Name]
3-(5'-{[3,4-Bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propyl-4-biphenylyl)-3-pentanol [German] [ACD/IUPAC Name]
3-(5'-{[3,4-Bis(hydroxyméthyl)benzyl]oxy}-2'-méthyl-2-propyl-4-biphénylyl)-3-pentanol [French] [ACD/IUPAC Name]
3-(5'-{[3,4-Bis(Hydroxymethyl)benzyl]oxy}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9936.24
ACD/KOC (pH 5.5): 25281.39
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9936.22
ACD/KOC (pH 7.4): 25281.37
Polar Surface Area: 70 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 413.4±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-018  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  0.00101
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.342E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -10.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.5876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0370
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5898
 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):  1.12E-013 Pa (8.39E-016 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+007 
       Octanol/air (Koa) model:  9.35E+004 
   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 =  90.7778 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.491E+005
      Log Koc:  5.652 

 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 = 3.982 (BCF = 9601)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+009  hours   (6.059E+007 days)
    Half-Life from Model Lake : 1.586E+010  hours   (6.61E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0246          2.83         1000       
   Water     1.49            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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