ChemSpider 2D Image | Dl-Leucic Acid Isopropyl Ester | C9H18O3

Dl-Leucic Acid Isopropyl Ester

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID9507713

More details:

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

156276-25-4 [RN]
2-Hydroxy-4-méthylpentanoate d'isopropyle [French] [ACD/IUPAC Name]
Dl-Leucic Acid Isopropyl Ester
Isopropyl 2-hydroxy-4-methylpentanoate [ACD/IUPAC Name]
Isopropyl-2-hydroxy-4-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-hydroxy-4-methyl-, 1-methylethyl ester [ACD/Index Name]
[156276-25-4] [RN]
DL-LEUCICACIDISOPROPYLESTER
Isopropyl DL-Leucate
isopropyldl-leucate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00059361 [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: 206.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±6.0 kJ/mol
    Flash Point: 77.0±6.9 °C
    Index of Refraction: 1.437
    Molar Refractivity: 46.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.64
    ACD/KOC (pH 5.5): 213.92
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.64
    ACD/KOC (pH 7.4): 213.92
    Polar Surface Area: 47 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 179.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7636
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.614E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5977
   Biowin6 (MITI Non-Linear Model):   0.7602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3509
 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):  2.29 Pa (0.0172 mm Hg)
  Log Koa (Koawin est  ): 3.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3014 E-12 cm3/molecule-sec
      Half-Life =     1.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E-005  L/mol-sec
  Kb Half-Life at pH 8:     899.274  years  
  Kb Half-Life at pH 7:    8992.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.558 (BCF = 3.618)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.499  hours
    Half-Life from Model Lake :      181.6  hours   (7.566 days)

 Removal In Wastewater Treatment:
    Total removal:               8.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                6.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.59            24.9         1000       
   Water     37.9            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 266 hr

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