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

    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
    
    
    
    
                        

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