ChemSpider 2D Image | MFCD00156694 | C30H44O2

MFCD00156694

  • Molecular FormulaC30H44O2
  • Average mass436.669 Da
  • Monoisotopic mass436.334137 Da
  • ChemSpider ID4263106

More details:

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

1-(4-Phenoxyphenyl)-1-octadecanon [German] [ACD/IUPAC Name]
1-(4-Phenoxyphenyl)-1-octadecanone [ACD/IUPAC Name]
1-(4-Phénoxyphényl)-1-octadécanone [French] [ACD/IUPAC Name]
1-Octadecanone, 1-(4-phenoxyphenyl)- [ACD/Index Name]
4'-PHENOXYOCTADECANOPHENONE
MFCD00156694

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

Density: 1.0±0.1 g/cm3
Boiling Point: 542.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 184.1±18.9 °C
Index of Refraction: 1.513
Molar Refractivity: 136.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.41
ACD/LogD (pH 5.5): 11.09
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.09
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 455.7±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) =  11.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  2.298e-007
       log Kow used: 11.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4834e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.59  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9149
   Biowin2 (Non-Linear Model)     :   0.9043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5910
   Biowin6 (MITI Non-Linear Model):   0.5120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0001
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4335 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+007
      Log Koc:  7.129 

 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: 11.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.63  hours
    Half-Life from Model Lake :      291.2  hours   (12.13 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0756          7.45         1000       
   Water     1.81            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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