ChemSpider 2D Image | 5-Octyl-2-phenoxyphenol | C20H26O2

5-Octyl-2-phenoxyphenol

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID4439181

More details:






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

5-Octyl-2-phenoxyphenol [ACD/IUPAC Name]
5-Octyl-2-phenoxyphenol [German] [ACD/IUPAC Name]
5-Octyl-2-phenoxy-phenol
5-Octyl-2-phénoxyphénol [French] [ACD/IUPAC Name]
Phenol, 5-octyl-2-phenoxy- [ACD/Index Name]
8PP
8PS

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

AIDS227448 [DBID]
AIDS-227448 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 401.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 160.8±21.0 °C
Index of Refraction: 1.546
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 97023.72
ACD/KOC (pH 5.5): 129168.31
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95175.91
ACD/KOC (pH 7.4): 126708.32
Polar Surface Area: 29 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 290.3±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-008  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  0.08792
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-008  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -5.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1444
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.3004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1864
 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):  0.000124 Pa (9.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4039 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.231E+005
      Log Koc:  5.719 

 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 = 2.970 (BCF = 933.6)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2225  hours   (92.7 days)
    Half-Life from Model Lake : 2.441E+004  hours   (1017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.0968          2.64         1000       
   Water     4.57            360          1000       
   Soil      31              720          1000       
   Sediment  64.4            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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