ChemSpider 2D Image | 2394 | C14H20O2

2394

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID23294

More details:






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

10094-34-5 [RN]
233-221-8 [EINECS]
2394
2-Methyl-1-phenyl-2-propanyl butyrate [ACD/IUPAC Name]
2-Methyl-1-phenyl-2-propanylbutyrat [German] [ACD/IUPAC Name]
2-methyl-1-phenylpropan-2-yl butanoate
2-Methyl-1-phenylpropan-2-yl butyrate
a,a-Dimethylphenethyl butyrate
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester [ACD/Index Name]
Butyrate de 2-méthyl-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
More...

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

3Q0C60547R [DBID]
FEMA No. 2394 [DBID]
UNII:3Q0C60547R [DBID]
UNII-3Q0C60547R [DBID]
W239402_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1572 (estimated with error: 47) NIST Spectra mainlib_75306, replib_285187
    • Retention Index (Normal Alkane):

      1476 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 10094345; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
      1488 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 10094345; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, H.; Guo, Y.; Zhang, Z.; An, D., Fast analysis of volatile compounds in natural essences by automatic Static-Headspace-GC-MS, J. Instrum. Anal. (Chinese), 23(1), 2004, 9-13.) NIST Spectra nist ri
      1889 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 10094345; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 293.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 106.1±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.95
ACD/KOC (pH 5.5): 3789.16
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 700.95
ACD/KOC (pH 7.4): 3789.16
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Modified Grain method)
    Subcooled liquid VP: 0.00429 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):  5.701
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -2.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.5996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1062
 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):  0.572 Pa (0.00429 mm Hg)
  Log Koa (Koawin est  ): 7.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-006 
       Octanol/air (Koa) model:  2.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.000221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0007 E-12 cm3/molecule-sec
      Half-Life =     1.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2089
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.707 (BCF = 509.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      63.15  hours   (2.631 days)
    Half-Life from Model Lake :      813.3  hours   (33.89 days)

 Removal In Wastewater Treatment:
    Total removal:              52.54  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.69  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.951           32.1         1000       
   Water     14.8            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  9.48            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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