ChemSpider 2D Image | 2-Phenylpropyl butyrate | C13H18O2

2-Phenylpropyl butyrate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID500978

More details:






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

279-587-2 [EINECS]
2-phenylpropyl butanoate
2-Phenylpropyl butyrate [ACD/IUPAC Name]
2-Phenylpropylbutyrat [German] [ACD/IUPAC Name]
80866-83-7 [RN]
Butanoic acid, 2-phenylpropyl ester [ACD/Index Name]
Butyrate de 2-phénylpropyle [French] [ACD/IUPAC Name]
2-PHENYL PROPYL BUTYRATE
2-Phenyl-1-propyl butyrate
2-Phenylpropyl n-butyrate
More...

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

38G1J8241Q [DBID]
UNII:38G1J8241Q [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 104.6±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 561.75
ACD/KOC (pH 5.5): 3233.88
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 561.75
ACD/KOC (pH 7.4): 3233.88
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 209.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0068  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.47
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.742 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:   9.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6226
   Biowin6 (MITI Non-Linear Model):   0.7698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5864
 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):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6898 E-12 cm3/molecule-sec
      Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.845  days   
  Kb Half-Life at pH 7:       6.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      93.98  hours   (3.916 days)
    Half-Life from Model Lake :       1146  hours   (47.73 days)

 Removal In Wastewater Treatment:
    Total removal:              29.02  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.35  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             24           1000       
   Water     23.2            360          1000       
   Soil      72.3            720          1000       
   Sediment  2.76            3.24e+003    0          
     Persistence Time: 481 hr




                    

Click to predict properties on the Chemicalize site






Advertisement