ChemSpider 2D Image | Octyl phenylacetate | C16H24O2

Octyl phenylacetate

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID55009

More details:






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

122-45-2 [RN]
204-545-7 [EINECS]
Acetic acid, phenyl-, octyl ester
Benzeneacetic acid, octyl ester [ACD/Index Name]
Octyl benzeneacetate
Octyl phenylacetate [ACD/IUPAC Name]
Octyl-phenylacetat [German] [ACD/IUPAC Name]
Phénylacétate d'octyle [French] [ACD/IUPAC Name]
2-phenylacetic acid octyl ester
EINECS 204-545-7
More...

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

TDN0NV3W9J [DBID]
AI3-24153 [DBID]
FEMA No. 2812 [DBID]
UNII:TDN0NV3W9J [DBID]
UNII-TDN0NV3W9J [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 330.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 110.5±17.6 °C
Index of Refraction: 1.491
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23141.06
ACD/KOC (pH 5.5): 46303.23
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23141.06
ACD/KOC (pH 7.4): 46303.23
Polar Surface Area: 26 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 257.8±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00016  (Modified Grain method)
    Subcooled liquid VP: 0.000441 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):  0.4678
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -2.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0947
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9238  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6487
   Biowin6 (MITI Non-Linear Model):   0.7865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4118
 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):  0.0588 Pa (0.000441 mm Hg)
  Log Koa (Koawin est  ): 7.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  1.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7431 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+004
      Log Koc:  4.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.658E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.757  days   
  Kb Half-Life at pH 7:       2.868  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.549 (BCF = 354.3)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.57  hours
    Half-Life from Model Lake :      247.4  hours   (10.31 days)

 Removal In Wastewater Treatment:
    Total removal:              88.60  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.55  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            18.7         1000       
   Water     11.3            360          1000       
   Soil      50.3            720          1000       
   Sediment  37.3            3.24e+003    0          
     Persistence Time: 691 hr




                    

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