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Found 1 result

Search term: PDGPIBIURNPBSE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | PHENETHYL VALERATE | C13H18O2

PHENETHYL VALERATE

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID73969

More details:






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

231-246-9 [EINECS]
237-342-7 [EINECS]
2-Phenylethyl valerate [ACD/IUPAC Name]
2-Phenylethylvalerat [German] [ACD/IUPAC Name]
7460-74-4 [RN]
Pentanoic acid, 2-phenylethyl ester [ACD/Index Name]
PHENETHYL VALERATE
Valérate de 2-phényléthyle [French] [ACD/IUPAC Name]
Valeric acid, phenethyl ester
Valeric acid, phenethyl ester (8CI)
More...

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

ZXI2952JET [DBID]
AI3-02945 [DBID]
NSC 404213 [DBID]
NSC404213 [DBID]
UNII:ZXI2952JET [DBID]
UNII-ZXI2952JET [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1557 (estimated with error: 47) NIST Spectra mainlib_282342, replib_285493
    • Retention Index (Normal Alkane):

      1526.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 7460744; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1517 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7460744; 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
      1539 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 7460744; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Rapior, S.; Konska, G.; Guillot, J.; Andary, C.; Bessiere, J.-M., Volatile composition of Laetiporus sulphureus, Cryptogamie, Mycol., 21(1), 2000, 67-72.) NIST Spectra nist ri
      2034 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7460744; 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: 287.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 111.8±17.1 °C
Index of Refraction: 1.495
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.59
ACD/KOC (pH 5.5): 2538.74
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.59
ACD/KOC (pH 7.4): 2538.74
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00298  (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):  14.26
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   9.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.672E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6256
   Biowin6 (MITI Non-Linear Model):   0.7738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3338
 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):  0.572 Pa (0.00429 mm Hg)
  Log Koa (Koawin est  ): 6.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-006 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9173 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.757 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    :  1621
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.820  days   
  Kb Half-Life at pH 7:       2.842  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.415 (BCF = 259.9)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      91.89  hours   (3.829 days)
    Half-Life from Model Lake :       1123  hours   (46.78 days)

 Removal In Wastewater Treatment:
    Total removal:              32.68  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.00  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       1.77            23.5         1000       
   Water     23              360          1000       
   Soil      72              720          1000       
   Sediment  3.26            3.24e+003    0          
     Persistence Time: 483 hr




                    

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