ChemSpider 2D Image | Phenyl butyrate | C10H12O2

Phenyl butyrate

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID19172

More details:

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

2044330 [Beilstein]
224-405-9 [EINECS]
3VOR [WLN]
4346-18-3 [RN]
Butanoic acid phenyl ester
Butanoic acid, phenyl ester [ACD/Index Name]
Butyrate de phényle [French] [ACD/IUPAC Name]
Butyric acid phenyl ester
Butyric acid, phenyl ester
Phenyl butanoate
More...

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

R9K49A127H [DBID]
AI3-11761 [DBID]
CCRIS 4693 [DBID]
UNII:R9K49A127H [DBID]
UNII-R9K49A127H [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1259 (estimated with error: 47) NIST Spectra mainlib_293678, replib_6079
      1245 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 4346183; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 230.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 90.3±7.7 °C
Index of Refraction: 1.497
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.74
ACD/KOC (pH 5.5): 494.39
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.74
ACD/KOC (pH 7.4): 494.39
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  225 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  416.4
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.241E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7077
   Biowin6 (MITI Non-Linear Model):   0.8469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7214
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.7 Pa (0.0949 mm Hg)
  Log Koa (Koawin est  ): 4.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6832 E-12 cm3/molecule-sec
      Half-Life =     2.904 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.772E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.846  days   
  Kb Half-Life at pH 7:     118.463  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.280 (BCF = 19.07)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.889  hours
    Half-Life from Model Lake :      193.5  hours   (8.063 days)

 Removal In Wastewater Treatment:
    Total removal:               8.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.09  percent
    Total to Air:                5.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.39            69.7         1000       
   Water     23.6            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 408 hr

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