ChemSpider 2D Image | 1-[4'-(Nonyloxy)-4-biphenylyl]ethanone | C23H30O2

1-[4'-(Nonyloxy)-4-biphenylyl]ethanone

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID1375652

More details:

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

1-[4'-(Nonyloxy)-4-biphenylyl]ethanon [German] [ACD/IUPAC Name]
1-[4'-(Nonyloxy)-4-biphenylyl]ethanone [ACD/IUPAC Name]
1-[4'-(Nonyloxy)-4-biphénylyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4'-(nonyloxy)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
1-[4-(4-nonoxyphenyl)phenyl]ethanone
1-[4'-(nonyloxy)[1,1'-biphenyl]-4-yl]ethanone
56117-43-2 [RN]
AC1LWPZG
AGN-PC-0K8PM1
AKOS001483101
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32470046 [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: 467.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 180.7±17.6 °C
    Index of Refraction: 1.523
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.58
    ACD/LogD (pH 5.5): 7.84
    ACD/BCF (pH 5.5): 539262.94
    ACD/KOC (pH 5.5): 440954.66
    ACD/LogD (pH 7.4): 7.84
    ACD/BCF (pH 7.4): 539262.94
    ACD/KOC (pH 7.4): 440954.66
    Polar Surface Area: 26 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 342.3±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-007 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):  0.003172
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.8631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4800
   Biowin6 (MITI Non-Linear Model):   0.3420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4102
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9623 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.663E+005
      Log Koc:  5.221 

 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 = 1.857 (BCF = 71.98)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      102.5  hours   (4.273 days)
    Half-Life from Model Lake :       1273  hours   (53.04 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0786          6.76         1000       
   Water     1.93            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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