ChemSpider 2D Image | 4-(Hexyloxy)phenol | C12H18O2


  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID27298

More details:

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

4-(Hexyloxy)phenol [ACD/IUPAC Name]
4-(Hexyloxy)phenol [German] [ACD/IUPAC Name]
4-(Hexyloxy)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(hexyloxy)- [ACD/Index Name]
18979-55-0 [RN]
242-713-1 [EINECS]

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

C14305 [DBID]
ZINC02016919 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 140.9±5.3 °C
Index of Refraction: 1.508
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 458.45
ACD/KOC (pH 5.5): 2796.11
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.95
ACD/KOC (pH 7.4): 2793.06
Polar Surface Area: 29 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 194.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000509  (Modified Grain method)
    MP  (exp database):  45-47 deg C
    Subcooled liquid VP: 0.000775 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):  61.95
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   2.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0112
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6740
   Biowin6 (MITI Non-Linear Model):   0.7983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4458
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.103 Pa (0.000775 mm Hg)
  Log Koa (Koawin est  ): 9.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  0.000492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1392 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4071
      Log Koc:  3.610 

 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 = 2.418 (BCF = 261.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      285.8  hours   (11.91 days)
    Half-Life from Model Lake :       3234  hours   (134.8 days)

 Removal In Wastewater Treatment:
    Total removal:              32.49  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.04  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.539           5.82         1000       
   Water     23.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  3.33            3.24e+003    0          
     Persistence Time: 479 hr


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