ChemSpider 2D Image | 43ENB1627Z | C12H16O3

43ENB1627Z

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID54966

More details:






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

103-60-6 [RN]
203-127-1 [EINECS]
2-Méthylpropanoate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-Phenoxyethyl 2-methylpropanoate [ACD/IUPAC Name]
2-Phenoxyethyl Isobutyrate
2-Phenoxyethyl-2-methylpropanoat [German] [ACD/IUPAC Name]
43ENB1627Z
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester [ACD/Index Name]
[103-60-6]
104-09-6 [RN]
More...

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

AI3-02711 [DBID]
BRN 2215248 [DBID]
FEMA No. 2873 [DBID]
FEMA No. 3071 [DBID]
NSC 227210 [DBID]
NSC227210 [DBID]
NSC406209 [DBID]
W287318_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_118303, replib_285477, replib_109371
      1482.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 103606; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1493 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103606; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2100 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 103606; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2106 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 103606; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 273.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 109.5±14.4 °C
Index of Refraction: 1.491
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.29
ACD/KOC (pH 5.5): 566.64
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.29
ACD/KOC (pH 7.4): 566.64
Polar Surface Area: 36 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 199.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00526  (Modified Grain method)
    BP  (exp database):  125-127 @ 3.98 mm Hg deg C
    Subcooled liquid VP: 0.00685 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):  105.7
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0826
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7216
   Biowin6 (MITI Non-Linear Model):   0.8430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6540
 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):  0.913 Pa (0.00685 mm Hg)
  Log Koa (Koawin est  ): 7.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  3.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.000276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2859 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.521E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.252  days   
  Kb Half-Life at pH 7:       2.307  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.621 (BCF = 41.78)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      126.8  hours   (5.285 days)
    Half-Life from Model Lake :       1505  hours   (62.69 days)

 Removal In Wastewater Treatment:
    Total removal:               6.13  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           8.21         1000       
   Water     25.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.427           3.24e+003    0          
     Persistence Time: 457 hr




                    

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