ChemSpider 2D Image | MFCD00184663 | C22H34O2

MFCD00184663

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID3390131

More details:

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

1,3-Dioxane, 2-(2,3-dihydro-1,1,2,3,3,6-hexamethyl-1H-inden-5-yl)-2,5,5-trimethyl- [ACD/Index Name]
2-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)-2,5,5-trimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
2-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)-2,5,5-trimethyl-1,3-dioxane [ACD/IUPAC Name]
2-(1,1,2,3,3,6-Hexaméthyl-2,3-dihydro-1H-indén-5-yl)-2,5,5-triméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
2-(1,1,2,3,3,6-HEXAMETHYL-INDAN-5-YL)-2,5,5-TRIMETHYL-(1,3)DIOXANE
MFCD00184663

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

Density: 0.9±0.1 g/cm3
Boiling Point: 380.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 202.7±22.1 °C
Index of Refraction: 1.483
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52567.63
ACD/KOC (pH 5.5): 83305.26
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52567.63
ACD/KOC (pH 7.4): 83305.26
Polar Surface Area: 18 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 351.7±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) =  7.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  0.001508
       log Kow used: 7.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033044 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.88  (KowWin est)
  Log Kaw used:  -1.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7376  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0791
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 9.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.000676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.0020 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.021 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4233
      Log Koc:  3.627 

 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 = 3.603 (BCF = 4006)
       log Kow used: 7.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000674 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.434  hours
    Half-Life from Model Lake :      189.9  hours   (7.913 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00349         0.765        1000       
   Water     0.762           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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