ChemSpider 2D Image | Bis(2,4,4-trimethylpentyl) 2,2'-(1,3-dioxane-5,5-diyl)diacetate | C24H44O6

Bis(2,4,4-trimethylpentyl) 2,2'-(1,3-dioxane-5,5-diyl)diacetate

  • Molecular FormulaC24H44O6
  • Average mass428.603 Da
  • Monoisotopic mass428.313782 Da
  • ChemSpider ID3431262

More details:

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

1,3-Dioxane-5,5-diacetic acid, bis(2,4,4-trimethylpentyl) ester [ACD/Index Name]
2,2'-(1,3-Dioxane-5,5-diyl)diacétate de bis(2,4,4-triméthylpentyle) [French] [ACD/IUPAC Name]
Bis(2,4,4-trimethylpentyl) 2,2'-(1,3-dioxane-5,5-diyl)diacetate [ACD/IUPAC Name]
Bis(2,4,4-trimethylpentyl)-2,2'-(1,3-dioxan-5,5-diyl)diacetat [German] [ACD/IUPAC Name]
2,4,4-Trimethylpentyl 2-(5-{2-oxo-2-[(2,4,4-trimethylpentyl)oxy]ethyl}-1,3-dioxan-5-yl)acetate
2,4,4-TRIMETHYLPENTYL 2-[5-[2-OXO-2-(2,4,4-TRIMETHYLPENTOXY)ETHYL]-1,3-DIOXAN-5-YL]ACETATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 469.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 195.8±21.8 °C
Index of Refraction: 1.455
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11631.03
ACD/KOC (pH 5.5): 28298.14
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11631.03
ACD/KOC (pH 7.4): 28298.14
Polar Surface Area: 71 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 434.0±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-007  (Modified Grain method)
    Subcooled liquid VP: 5.38E-006 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):  0.004317
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   2.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3547
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8787  (months      )
   Biowin4 (Primary Survey Model) :   3.2075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.3251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5098
 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):  0.000717 Pa (5.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00418 
       Octanol/air (Koa) model:  1.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8569 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  575.1
      Log Koc:  2.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.170E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.267  years  
  Kb Half-Life at pH 7:      52.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.415 (BCF = 2.598e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.77E+004  hours   (3238 days)
    Half-Life from Model Lake : 8.478E+005  hours   (3.533E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0263          8.06         1000       
   Water     1.59            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

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