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ChemSpider 2D Image | 4-Decylphenol | C16H26O

4-Decylphenol

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID497732

More details:

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

4-(3-Decyl)phenol
4-Decylbenzolol
4-Decylphenol [ACD/IUPAC Name]
4-Decylphenol [German] [ACD/IUPAC Name]
4-Décylphénol [French] [ACD/IUPAC Name]
p-Decylphenol
Phenol, 4-decyl- [ACD/Index Name]
Phenol, p-decyl-
2985-57-1 [RN]
4-n-decylphenol
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 346.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 195.4±9.4 °C
Index of Refraction: 1.503
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52524.59
ACD/KOC (pH 5.5): 83255.79
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52431.54
ACD/KOC (pH 7.4): 83108.29
Polar Surface Area: 20 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 252.7±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  0.3204
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-006  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -3.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9149
   Biowin2 (Non-Linear Model)     :   0.9530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.5148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2239
 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):  0.01 Pa (7.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0994 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.123E+005
      Log Koc:  5.050 

 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 = 2.790 (BCF = 616)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      53.38  hours   (2.224 days)
    Half-Life from Model Lake :      710.6  hours   (29.61 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.197           4.83         1000       
   Water     5.2             360          1000       
   Soil      31.4            720          1000       
   Sediment  63.2            3.24e+003    0          
     Persistence Time: 1.11e+003 hr

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