ChemSpider 2D Image | Isobutyl 3,3-dimethylbutanoate | C10H20O2

Isobutyl 3,3-dimethylbutanoate

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID2289540

More details:






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

3,3-Diméthylbutanoate d'isobutyle [French] [ACD/IUPAC Name]
301-477-0 [EINECS]
Butanoic acid, 3,3-dimethyl-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 3,3-dimethylbutanoate [ACD/IUPAC Name]
Isobutyl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
2-METHYLPROPYL 3,3-DIMETHYLBUTANOATE
94021-85-9 [RN]
isobutyl 3,3-dimethylbutyrate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.8±8.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 59.4±9.7 °C
Index of Refraction: 1.421
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.23
ACD/KOC (pH 5.5): 1681.20
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.23
ACD/KOC (pH 7.4): 1681.20
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  48.01
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.910E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6612
   Biowin6 (MITI Non-Linear Model):   0.7780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1620
 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):  126 Pa (0.946 mm Hg)
  Log Koa (Koawin est  ): 4.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  2.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.59E-007 
       Mackay model           :  1.9E-006 
       Octanol/air (Koa) model:  1.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4168 E-12 cm3/molecule-sec
      Half-Life =     1.975 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.5
      Log Koc:  2.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.085E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.534  years  
  Kb Half-Life at pH 7:     105.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.092 (BCF = 123.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.764  hours
    Half-Life from Model Lake :      129.3  hours   (5.387 days)

 Removal In Wastewater Treatment:
    Total removal:              49.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    13.18  percent
    Total to Air:               36.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57            47.4         1000       
   Water     12              900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 708 hr




                    

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