ChemSpider 2D Image | 2-Oxo-2-(4'-pentyl-4-biphenylyl)ethyl butyrate | C23H28O3

2-Oxo-2-(4'-pentyl-4-biphenylyl)ethyl butyrate

  • Molecular FormulaC23H28O3
  • Average mass352.467 Da
  • Monoisotopic mass352.203857 Da
  • ChemSpider ID2359270

More details:

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

2-Oxo-2-(4'-pentyl-4-biphenylyl)ethyl butyrate [ACD/IUPAC Name]
2-Oxo-2-(4'-pentyl-4-biphenylyl)ethylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, 2-oxo-2-(4'-pentyl[1,1'-biphenyl]-4-yl)ethyl ester [ACD/Index Name]
Butyrate de 2-oxo-2-(4'-pentyl-4-biphénylyl)éthyle [French] [ACD/IUPAC Name]
Butyric acid 2-oxo-2-(4'-pentyl-biphenyl-4-yl)-ethyl ester

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

BAS 00395892 [DBID]
ZINC03064744 [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: 479.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 206.6±25.4 °C
Index of Refraction: 1.531
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79197.88
ACD/KOC (pH 5.5): 111706.65
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79197.88
ACD/KOC (pH 7.4): 111706.65
Polar Surface Area: 43 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 338.1±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.01778
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-008  atm-m3/mole
   Group Method:   5.60E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -5.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9239
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4324
   Biowin6 (MITI Non-Linear Model):   0.2854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5901
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2988 E-12 cm3/molecule-sec
      Half-Life =     0.699 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.093E+004
      Log Koc:  4.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.444 (BCF = 2777)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+004  hours   (597.2 days)
    Half-Life from Model Lake : 1.565E+005  hours   (6522 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.324           16.8         1000       
   Water     4.8             360          1000       
   Soil      36.9            720          1000       
   Sediment  58              3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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