ChemSpider 2D Image | 2-Phenylethyl 10-undecenoate | C19H28O2

2-Phenylethyl 10-undecenoate

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID152673

More details:

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

10-Undécénoate de 2-phényléthyle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 2-phenylethyl ester [ACD/Index Name]
276-796-0 [EINECS]
2-Phenylethyl 10-undecenoate [ACD/IUPAC Name]
2-Phenylethyl undec-10-enoate
2-Phenylethyl-10-undecenoat [German] [ACD/IUPAC Name]
72727-63-0 [RN]
AC1L41DB
AGN-PC-0JNDCO
BXLGKICTKQVKQF-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 384.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 117.7±17.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 6.04
    ACD/BCF (pH 5.5): 22999.64
    ACD/KOC (pH 5.5): 46100.47
    ACD/LogD (pH 7.4): 6.04
    ACD/BCF (pH 7.4): 22999.64
    ACD/KOC (pH 7.4): 46100.47
    Polar Surface Area: 26 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 302.4±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 6.6E-005 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):  0.02003
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-004  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -2.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6465
   Biowin6 (MITI Non-Linear Model):   0.7450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6405
 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):  0.0088 Pa (6.6E-005 mm Hg)
  Log Koa (Koawin est  ): 8.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.000243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1152 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.381E+004
      Log Koc:  4.805 

 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 = 3.079 (BCF = 1199)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.23  hours   (1.843 days)
    Half-Life from Model Lake :      624.9  hours   (26.04 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0706          4.64         1000       
   Water     2.24            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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