ChemSpider 2D Image | p-Valeroylbiphenyl | C17H18O

p-Valeroylbiphenyl

  • Molecular FormulaC17H18O
  • Average mass238.324 Da
  • Monoisotopic mass238.135757 Da
  • ChemSpider ID2341877

More details:

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

1-(4-Biphenylyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-1-pentanone [ACD/IUPAC Name]
1-(4-Biphénylyl)-1-pentanone [French] [ACD/IUPAC Name]
1-(Biphenyl-4-yl)pentan-1-one
1-Pentanone, 1-(1,1'-biphenyl)-4-yl-
1-Pentanone, 1-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
42916-73-4 [RN]
p-Valeroylbiphenyl
[42916-73-4] [RN]
1-([1,1-biphenyl]-4-yl)pentan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02022903 [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: 368.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 158.7±14.2 °C
    Index of Refraction: 1.547
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2837.08
    ACD/KOC (pH 5.5): 10307.69
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2837.08
    ACD/KOC (pH 7.4): 10307.69
    Polar Surface Area: 17 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 235.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-006  (Modified Grain method)
    Subcooled liquid VP: 5.67E-005 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):  1.755
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   2.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8774
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3435
   Biowin6 (MITI Non-Linear Model):   0.2438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5158
 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):  0.00756 Pa (5.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  0.000277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1333 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+004
      Log Koc:  4.060 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      370.5  hours   (15.44 days)
    Half-Life from Model Lake :       4171  hours   (173.8 days)

 Removal In Wastewater Treatment:
    Total removal:              74.66  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.98  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            19.5         1000       
   Water     18.7            360          1000       
   Soil      62.5            720          1000       
   Sediment  17.6            3.24e+003    0          
     Persistence Time: 571 hr

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