ChemSpider 2D Image | 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate | C16H30O4

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID21775

More details:

Featured data source
The Merck Index Online

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

2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate (ester)
1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate
2,2,4-Trimethyl-1,3-pentandiyl-bis(2-methylpropanoat) [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,3-pentanediol Diisobutyrate
2,2,4-Trimethyl-1,3-pentanediol ester
2,2,4-Trimethyl-1,3-pentanediyl bis(2-methylpropanoate) [ACD/IUPAC Name]
2,2,4-trimethylpentane-1,3-diol diisobutyrate
2,2,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)
229-934-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

525170_ALDRICH [DBID]
BRN 1878083 [DBID]
TXIB [DBID]
ZINC00165746 [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: 280.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 154.6±18.8 °C
    Index of Refraction: 1.441
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 790.87
    ACD/KOC (pH 5.5): 4131.10
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 790.87
    ACD/KOC (pH 7.4): 4131.10
    Polar Surface Area: 53 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 29.7±3.0 dyne/cm
    Molar Volume: 301.2±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0085  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9422
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-006  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -3.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.4340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4284
 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):  1.17 Pa (0.00874 mm Hg)
  Log Koa (Koawin est  ): 8.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  5.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4614 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.5
      Log Koc:  2.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.474  years  
  Kb Half-Life at pH 7:      14.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.081 (BCF = 1206)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      94.33  hours   (3.93 days)
    Half-Life from Model Lake :       1171  hours   (48.79 days)

 Removal In Wastewater Treatment:
    Total removal:              74.70  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.92  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.622           22.4         1000       
   Water     12.1            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  22.8            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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