ChemSpider 2D Image | 2,4-diisopropyl-5,5-dimethyl-1,3-dioxane | C12H24O2

2,4-diisopropyl-5,5-dimethyl-1,3-dioxane

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID96384

More details:

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

1,3-Dioxane, 2,4-diisopropyl-5,5-dimethyl-
1,3-Dioxane, 5,5-dimethyl-2,4-bis(1-methylethyl)- [ACD/Index Name]
2,4-Diisopropyl-5,5-dimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
2,4-diisopropyl-5,5-dimethyl-1,3-dioxane [ACD/IUPAC Name]
2,4-Diisopropyl-5,5-diméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
222-491-2 [EINECS]
3494-76-6 [RN]
5,5-Dimethyl-2,4-bis(1-methylethyl)-1,3-dioxane
1,3-DIOXANE,5,5-DIMETHYL-2,4-BIS(1-METHYLETHYL)-

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

AI3-28216 [DBID]
NSC193335 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 81.2±12.3 °C
Index of Refraction: 1.422
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.16
ACD/KOC (pH 5.5): 1643.22
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.16
ACD/KOC (pH 7.4): 1643.22
Polar Surface Area: 18 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 231.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.73
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-004  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -1.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2265
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1325
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8629
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 5.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  8.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4210 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.35
      Log Koc:  1.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000286 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.342  hours
    Half-Life from Model Lake :        166  hours   (6.918 days)

 Removal In Wastewater Treatment:
    Total removal:              27.47  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.60  percent
    Total to Air:                9.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           6.51         1000       
   Water     11.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 931 hr

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