ChemSpider 2D Image | 4-[4-(4-Methylphenyl)-3-hexanyl]phenol | C19H24O

4-[4-(4-Methylphenyl)-3-hexanyl]phenol

  • Molecular FormulaC19H24O
  • Average mass268.393 Da
  • Monoisotopic mass268.182709 Da
  • ChemSpider ID3073132

More details:

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

4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol
4-[4-(4-Methylphenyl)-3-hexanyl]phenol [German] [ACD/IUPAC Name]
4-[4-(4-Methylphenyl)-3-hexanyl]phenol [ACD/IUPAC Name]
4-[4-(4-Méthylphényl)-3-hexanyl]phénol [French] [ACD/IUPAC Name]
meso-p-(α,β-diethyl-p-methyl-phenethyl)-phenol
Phenol, 4-[1-ethyl-2-(4-methylphenyl)butyl]- [ACD/Index Name]
3-(p-Phenyl)-4-(p-tolyl)hexane
NOCAS_22501

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

C15217 [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: 371.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.2±11.1 °C
Index of Refraction: 1.558
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10841.90
ACD/KOC (pH 5.5): 26910.02
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10820.11
ACD/KOC (pH 7.4): 26855.95
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 265.2±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-007  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  0.1564
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-007  atm-m3/mole
   Group Method:   9.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -5.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8996
   Biowin2 (Non-Linear Model)     :   0.8626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4883
 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):  0.00121 Pa (9.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0821 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0089 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 4.400 (BCF = 2.513e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.032E+004  hours   (429.8 days)
    Half-Life from Model Lake : 1.127E+005  hours   (4695 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.0586          4.67         1000       
   Water     2.41            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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