ChemSpider 2D Image | p-Decyloxyphenol | C16H26O2

p-Decyloxyphenol

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID2865914

More details:

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

35108-00-0 [RN]
4-(Decyloxy)benzolol
4-(Decyloxy)phenol [ACD/IUPAC Name]
4-(Decyloxy)phenol [German] [ACD/IUPAC Name]
4-(Décyloxy)phénol [French] [ACD/IUPAC Name]
4-Decyloxy-phenol
MFCD00224992 [MDL number]
p-Decyloxyphenol
Phenol, 4-(decyloxy)- [ACD/Index Name]
4-(decyloxy)benzenol
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 370.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 154.5±5.3 °C
    Index of Refraction: 1.499
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 21988.18
    ACD/KOC (pH 5.5): 44639.93
    ACD/LogD (pH 7.4): 6.02
    ACD/BCF (pH 7.4): 21962.94
    ACD/KOC (pH 7.4): 44588.70
    Polar Surface Area: 29 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 260.4±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-006  (Modified Grain method)
    Subcooled liquid VP: 3.64E-005 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):  0.6549
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-007  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -4.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9845
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.8137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5497
 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):  0.00485 Pa (3.64E-005 mm Hg)
  Log Koa (Koawin est  ): 10.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7914 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.711E+004
      Log Koc:  4.673 

 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 = 2.430 (BCF = 269.4)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      82.88  hours   (3.453 days)
    Half-Life from Model Lake :       1037  hours   (43.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           5.16         1000       
   Water     7.51            360          1000       
   Soil      36.9            720          1000       
   Sediment  55.4            3.24e+003    0          
     Persistence Time: 945 hr

    Click to predict properties on the Chemicalize site


    Advertisement