ChemSpider 2D Image | 2-Methyl-2-propanyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate | C14H28O3

2-Methyl-2-propanyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID2074163

More details:

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

2-Methyl-2-propanyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-hydroxy-3-isopropyl-2,4-dimethylpentanoat [German] [ACD/IUPAC Name]
3-Hydroxy-3-isopropyl-2,4-diméthylpentanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-2,4-dimethyl-3-(1-methylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
26732-55-8 [RN]
MFCD01571001 [MDL number]
tert-butyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate
TERT-BUTYL3-HYDROXY-3-ISOPROPYL-2,4-DIMETHYLPENTANOATE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 314.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 116.2±13.2 °C
Index of Refraction: 1.447
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 113.07
ACD/KOC (pH 5.5): 1026.59
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 113.07
ACD/KOC (pH 7.4): 1026.59
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 261.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000785  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  40.92
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.169E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4375
   Biowin2 (Non-Linear Model)     :   0.5428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3154
   Biowin6 (MITI Non-Linear Model):   0.1933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7947
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 9.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.000307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5076 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.39
      Log Koc:  1.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.240E-005  L/mol-sec
  Kb Half-Life at pH 8:    1771.708  years  
  Kb Half-Life at pH 7: 1.772E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.278 (BCF = 189.7)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6228  hours   (259.5 days)
    Half-Life from Model Lake : 6.807E+004  hours   (2836 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.338           13.9         1000       
   Water     15.3            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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