ChemSpider 2D Image | 4-Isopropyl-5,5-dimethyl-1,3-dioxane | C9H18O2

4-Isopropyl-5,5-dimethyl-1,3-dioxane

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID86685

More details:






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

1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)- [ACD/Index Name]
222-709-6 [EINECS]
3583-00-4 [RN]
4-Isopropyl-5,5-dimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
4-Isopropyl-5,5-dimethyl-1,3-dioxane [ACD/IUPAC Name]
4-Isopropyl-5,5-diméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
5,5-Dimethyl-4-(1-methylethyl)-1,3-dioxane
1,3-Dioxane, 5, 5-dimethyl-4- (1-methylethyl)-
1,3-Dioxane,5,5-dimethyl-4-(1-methylethyl)-
4-Isopropyl-5,5-dimethyl-1, 3-dioxane
More...

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

AI3-32376 [DBID]
NSC 48577 [DBID]
NSC48577 [DBID]
TI8LRS7LDS [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 170.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 54.8±12.3 °C
Index of Refraction: 1.415
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.96
ACD/KOC (pH 5.5): 241.34
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.96
ACD/KOC (pH 7.4): 241.34
Polar Surface Area: 18 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 179.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  645.3
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4688.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2064
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.1771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6974
 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):  188 Pa (1.41 mm Hg)
  Log Koa (Koawin est  ): 4.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-008 
       Octanol/air (Koa) model:  1.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-007 
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  9.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3852 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.134 (BCF = 13.6)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.321  hours
    Half-Life from Model Lake :      185.3  hours   (7.722 days)

 Removal In Wastewater Treatment:
    Total removal:               8.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                5.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.912           8.18         1000       
   Water     22.9            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 640 hr




                    

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