ChemSpider 2D Image | ISOAMYL LEVULINATE | C10H18O3

ISOAMYL LEVULINATE

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID455695

More details:






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

1Y1&2OV2V1 [WLN]
3-Methylbutyl 4-oxopentanoate [ACD/IUPAC Name]
3-Methylbutyl-4-oxopentanoat [German] [ACD/IUPAC Name]
4-Oxopentanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
71172-75-3 [RN]
iso-Amyl levulinate
ISOAMYL LEVULINATE
iso-Pentyl 4-oxopentanoate
Pentanoic acid, 4-oxo-, 3-methylbutyl ester [ACD/Index Name]
3-METHYLBUTYL-4-OXOPENTANOATE
More...

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

P35CN794AQ [DBID]
UNII:P35CN794AQ [DBID]
UNII-P35CN794AQ [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 89) NIST Spectra mainlib_284972
    • Retention Index (Normal Alkane):

      1284 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 71172753; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1807 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 71172753; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 253.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 103.9±19.9 °C
Index of Refraction: 1.429
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.67
ACD/KOC (pH 5.5): 237.96
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.67
ACD/KOC (pH 7.4): 237.96
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 194.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1858
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3245.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-007  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7677
   Biowin6 (MITI Non-Linear Model):   0.8914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3154
 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):  7.21 Pa (0.0541 mm Hg)
  Log Koa (Koawin est  ): 6.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  6.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  4.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0647 E-12 cm3/molecule-sec
      Half-Life =     1.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.52
      Log Koc:  1.268 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.599 (BCF = 3.976)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8024  hours   (334.3 days)
    Half-Life from Model Lake : 8.765E+004  hours   (3652 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            31.8         1000       
   Water     30.4            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 523 hr




                    

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