Found 7 results

Search term: MF = 'C_{36}H_{24}O_{2}'
ChemSpider 2D Image | 3-(2-Hydroxyphenyl)-1,1':2',2''-ternaphthalen-2-ol | C36H24O2

3-(2-Hydroxyphenyl)-1,1':2',2''-ternaphthalen-2-ol

  • Molecular FormulaC36H24O2
  • Average mass488.575 Da
  • Monoisotopic mass488.177643 Da
  • ChemSpider ID9618051

More details:

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

[1,1':2',2''-Ternaphthalen]-2-ol, 3-(2-hydroxyphenyl)- [ACD/Index Name]
3-(2-Hydroxyphényl)-1,1':2',2''-ternaphtalén-2-ol [French] [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)-1,1':2',2''-ternaphthalen-2-ol [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)-1,1':2',2''-ternaphthalin-2-ol [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 263.4±24.7 °C
Index of Refraction: 1.754
Molar Refractivity: 157.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 841965.69
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 295392.44
ACD/KOC (pH 7.4): 183384.00
Polar Surface Area: 40 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 384.5±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) =  9.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-021  (Modified Grain method)
    Subcooled liquid VP: 5.27E-018 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):  9.636e-007
       log Kow used: 9.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8859e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-017  atm-m3/mole
   Group Method:   1.34E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.85  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2322  (months      )
   Biowin4 (Primary Survey Model) :   3.2222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4322
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1019
 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):  7.03E-016 Pa (5.27E-018 mm Hg)
  Log Koa (Koawin est  ): 24.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+009 
       Octanol/air (Koa) model:  2.25E+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 = 180.3775 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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    :  1E+010
      Log Koc:  10.559

 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 = 0.902 (BCF = 7.979)
       log Kow used: 9.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.658E+013  hours   (4.024E+012 days)
    Half-Life from Model Lake : 1.054E+015  hours   (4.39E+013 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       0.0133          1.42         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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