ChemSpider 2D Image | Isopropyl 3-phenylpropanoate | C12H16O2

Isopropyl 3-phenylpropanoate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID308345

More details:

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

3-Phénylpropanoate d'isopropyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 1-methylethyl ester [ACD/Index Name]
Isopropyl 3-phenylpropanoate [ACD/IUPAC Name]
Isopropyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
22767-95-9 [RN]
3-Phenylpropionic acid, isopropyl ester
3-Phenyl-propionic acid, isopropyl ester
Benzenepropanoic acid 1-methylethyl ester
BENZENEPROPANOIC ACID,1-METHYLETHYL ESTER
Isopropyl 3-phenylpropionate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC406208 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 258.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 102.0±17.1 °C
Index of Refraction: 1.495
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.45
ACD/KOC (pH 5.5): 1353.98
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.45
ACD/KOC (pH 7.4): 1353.98
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 192.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.02
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-005  atm-m3/mole
   Group Method:   1.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.330E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -2.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4689
   Biowin6 (MITI Non-Linear Model):   0.5662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3282
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 6.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  5.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  4.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7886 E-12 cm3/molecule-sec
      Half-Life =     1.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.7
      Log Koc:  2.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.045E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.703  days   
  Kb Half-Life at pH 7:       3.633  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.980 (BCF = 95.53)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.89  hours   (3.162 days)
    Half-Life from Model Lake :      944.2  hours   (39.34 days)

 Removal In Wastewater Treatment:
    Total removal:              13.08  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.37  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            26.2         1000       
   Water     23.8            360          1000       
   Soil      73.2            720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 471 hr

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