ChemSpider 2D Image | 2-Phenylethyl nonanoate | C17H26O2

2-Phenylethyl nonanoate

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID84748

More details:






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

261-029-4 [EINECS]
2-Phenylethyl nonanoate [ACD/IUPAC Name]
2-Phenylethyl-nonanoat [German] [ACD/IUPAC Name]
57943-67-6 [RN]
Nonanoate de 2-phényléthyle [French] [ACD/IUPAC Name]
Nonanoic acid, 2-phenylethyl ester [ACD/Index Name]
5964-95-4 [RN]
phenethyl nonanoate
Phenylethyl n-nonanoate
PHENYLETHYL NONANOATE
  • Gas Chromatography
    • Retention Index (Kovats):

      1955 (estimated with error: 47) NIST Spectra mainlib_285488
    • Retention Index (Normal Alkane):

      1921 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 57943676; 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
      2439 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 57943676; 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: 352.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 114.7±17.6 °C
Index of Refraction: 1.490
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30446.42
ACD/KOC (pH 5.5): 56350.76
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30446.42
ACD/KOC (pH 7.4): 56350.76
Polar Surface Area: 26 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 274.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  0.1487
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-004  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6564
   Biowin6 (MITI Non-Linear Model):   0.7906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4378
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5695 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+004
      Log Koc:  4.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.512E-002  L/mol-sec
  Kb Half-Life at pH 8:     228.393  days   
  Kb Half-Life at pH 7:       6.253  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.6)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.29  hours   (1.137 days)
    Half-Life from Model Lake :      433.5  hours   (18.06 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.40  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.67            15.5         1000       
   Water     7.42            360          1000       
   Soil      37.2            720          1000       
   Sediment  54.7            3.24e+003    0          
     Persistence Time: 935 hr




                    

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