ChemSpider 2D Image | 1-(3-Methoxy-4-biphenylyl)-1-octadecanone | C31H46O2

1-(3-Methoxy-4-biphenylyl)-1-octadecanone

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID3628086

More details:






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

1-(3-Methoxy-4-biphenylyl)-1-octadecanon [German] [ACD/IUPAC Name]
1-(3-Methoxy-4-biphenylyl)-1-octadecanone [ACD/IUPAC Name]
1-(3-Méthoxy-4-biphénylyl)-1-octadécanone [French] [ACD/IUPAC Name]
1-Octadecanone, 1-(3-methoxy[1,1'-biphenyl]-4-yl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 556.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 186.5±18.1 °C
Index of Refraction: 1.509
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.08
ACD/LogD (pH 5.5): 11.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 474.4±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) =  11.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  2.841e-007
       log Kow used: 11.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5071e-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 :   4.15E-006  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.38  (KowWin est)
  Log Kaw used:  -3.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9082
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.3875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0159
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2996 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+007
      Log Koc:  7.377 

 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: 11.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.189  hours
    Half-Life from Model Lake :      278.3  hours   (11.59 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       0.0488          4.06         1000       
   Water     1.85            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.24e+003 hr




                    

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