ChemSpider 2D Image | MFCD00087263 | C24H42O

MFCD00087263

  • Molecular FormulaC24H42O
  • Average mass346.590 Da
  • Monoisotopic mass346.323578 Da
  • ChemSpider ID258204

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

(Octadecyloxy)benzene [ACD/IUPAC Name]
(Octadécyloxy)benzène [French] [ACD/IUPAC Name]
(Octadecyloxy)benzol [German] [ACD/IUPAC Name]
36588-29-1 [RN]
Benzene, (octadecyloxy)- [ACD/Index Name]
MFCD00087263
octadecyl phenyl ether
(OCTADECYLOXY)BENZENE|(OCTADECYLOXY)BENZENE
6624-20-0 [RN]
octadecoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC158447 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 437.4±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 178.8±9.4 °C
    Index of Refraction: 1.479
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 11.17
    ACD/LogD (pH 5.5): 10.39
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 10.39
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 9 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 394.0±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) =  10.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  8.16e-006
       log Kow used: 10.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0756e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-002  atm-m3/mole
   Group Method:   1.47E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.42  (KowWin est)
  Log Kaw used:  0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7578
   Biowin6 (MITI Non-Linear Model):   0.8537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 10.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  0.00401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6315 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.895E+006
      Log Koc:  6.591 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.47 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        1.9  hours
    Half-Life from Model Lake :      176.8  hours   (7.368 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.067           4.79         1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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