ChemSpider 2D Image | 4-[(6-Hydroxyhexyl)oxy]phenol | C12H18O3

4-[(6-Hydroxyhexyl)oxy]phenol

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID1418002

More details:

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

142627-91-6 [RN]
4-[(6-Hydroxyhexyl)oxy]phenol [ACD/IUPAC Name]
4-[(6-Hydroxyhexyl)oxy]phenol [German] [ACD/IUPAC Name]
4-[(6-Hydroxyhexyl)oxy]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(6-hydroxyhexyl)oxy]- [ACD/Index Name]
Phenol,4-[(6-hydroxyhexyl)oxy]-
4-((6-Hydroxyhexyl)oxy)phenol
4-(6-hydroxyhexoxy)phenol
4-(6-Hydroxyhexyloxy)phenol
4-[(6-HYDROXYHEXYL)OXY]PHENOL|4-[(6-HYDROXYHEXYL)OXY]PHENOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-289/15480083 [DBID]
ZINC02179665 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 381.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.2±22.3 °C
    Index of Refraction: 1.532
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.07
    ACD/KOC (pH 5.5): 329.10
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.05
    ACD/KOC (pH 7.4): 328.72
    Polar Surface Area: 50 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 191.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-007  (Modified Grain method)
    Subcooled liquid VP: 6.59E-006 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):  2957
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5819.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-012  atm-m3/mole
   Group Method:   3.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0539
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.9112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0018
 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):  0.000879 Pa (6.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3971 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.1
      Log Koc:  2.356 

 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 = 0.640 (BCF = 4.365)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.573E+007  hours   (1.072E+006 days)
    Half-Life from Model Lake : 2.807E+008  hours   (1.169E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000673        5.3          1000       
   Water     18.3            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 757 hr

    Click to predict properties on the Chemicalize site


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