ChemSpider 2D Image | 3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol | C18H20O2

3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID100475

More details:

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

10527-11-4 [RN]
1H-Inden-5-ol, 2,3-dihydro-3-(4-hydroxyphenyl)-1,1,3-trimethyl- [ACD/Index Name]
234-085-2 [EINECS]
3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol [German] [ACD/IUPAC Name]
3-(4-Hydroxyphényl)-1,1,3-triméthyl-5-indanol [French] [ACD/IUPAC Name]
3-(4-hydroxyphenyl)-1,1,3-trimethylindan-5-ol
3-(p-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol
[10527-11-4] [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 197.9±23.3 °C
Index of Refraction: 1.597
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1360.89
ACD/KOC (pH 5.5): 6092.34
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1356.43
ACD/KOC (pH 7.4): 6072.35
Polar Surface Area: 40 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 236.4±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  4.523
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -7.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5265
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3468
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5799
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.4178 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.801 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7022
      Log Koc:  3.846 

 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 = 3.083 (BCF = 1210)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+006  hours   (9.892E+004 days)
    Half-Life from Model Lake :  2.59E+007  hours   (1.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.015           0.959        1000       
   Water     10.3            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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