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ChemSpider 2D Image | Phenylpropyl acetate | C11H14O2

Phenylpropyl acetate

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID91372

More details:






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

1-Acetoxy-1-phenylpropane
1-Phenyl-1-propanol acetate
1-Phenylpropyl acetate [ACD/IUPAC Name]
1-Phenylpropyl-acetat [German] [ACD/IUPAC Name]
218-312-2 [EINECS]
Acétate de 1-phénylpropyle [French] [ACD/IUPAC Name]
Benzenemethanol, α-ethyl-, acetate [ACD/Index Name]
Benzenemethanol, α-ethyl-, acetate
Phenylpropyl acetate
{[(8ξ,9ξ,14ξ)-3,17-Dioxoandrost-4-en-19-yl]oxy}acetic acid [ACD/IUPAC Name]
More...

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

AI3-20523 [DBID]
NSC 404610 [DBID]
NSC404610 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 91.7±17.1 °C
Index of Refraction: 1.497
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.51
ACD/KOC (pH 5.5): 826.38
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.51
ACD/KOC (pH 7.4): 826.38
Polar Surface Area: 26 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 176.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.2
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.385E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9650
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6072
   Biowin6 (MITI Non-Linear Model):   0.7610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6489
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 5.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  2.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8021 E-12 cm3/molecule-sec
      Half-Life =     1.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.602 (BCF = 39.99)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.75  hours   (1.365 days)
    Half-Life from Model Lake :      469.3  hours   (19.55 days)

 Removal In Wastewater Treatment:
    Total removal:               6.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.44  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.16            26.2         1000       
   Water     24.1            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.396           3.24e+003    0          
     Persistence Time: 455 hr




                    

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