ChemSpider 2D Image | metbufen | C17H16O3

metbufen

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID62057

More details:

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

[1,1'-Biphenyl]-4-butanoic acid, α-methyl-γ-oxo- [ACD/Index Name]
4-(4-Biphenylyl)-2-methyl-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Biphenylyl)-2-methyl-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(Biphenyl-4-yl)-2-methyl-4-oxobutanoic acid
63472-04-8 [RN]
8AE88M5N5V
Acide 4-(4-biphénylyl)-2-méthyl-4-oxobutanoïque [French] [ACD/IUPAC Name]
metbufen [INN]
UNII:8AE88M5N5V
3-(4-Biphenylylcarbonyl)-2-methylpropionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4777 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 253.1±20.5 °C
Index of Refraction: 1.575
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 26.69
ACD/KOC (pH 5.5): 195.27
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 54 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 230.8±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) =  3.60
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Kuchar,M et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  57.9
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-012  atm-m3/mole
   Group Method:   2.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8274
   Biowin2 (Non-Linear Model)     :   0.7664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2292
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6986 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  519.9
      Log Koc:  2.716 

 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: 3.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.66E+008  hours   (1.525E+007 days)
    Half-Life from Model Lake : 3.993E+009  hours   (1.664E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.47e-005       18.7         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.589           3.24e+003    0          
     Persistence Time: 783 hr

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