ChemSpider 2D Image | 1-(2-Methyl-2-propanyl)trioxidane | C4H10O3


  • Molecular FormulaC4H10O3
  • Average mass106.120 Da
  • Monoisotopic mass106.062996 Da
  • ChemSpider ID9291137

More details:

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

1-(2-Methyl-2-propanyl)trioxidan [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)trioxidane [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)trioxydane [French] [ACD/IUPAC Name]
Trioxidane, 1-(1,1-dimethylethyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 101.4±23.0 °C at 760 mmHg
Vapour Pressure: 19.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 39.7±6.0 kJ/mol
Flash Point: 15.1±22.6 °C
Index of Refraction: 1.403
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.29
ACD/KOC (pH 5.5): 209.61
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.08
ACD/KOC (pH 7.4): 188.87
Polar Surface Area: 39 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 104.8±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.094e+005
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0197e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.669E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -2.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5131
   Biowin2 (Non-Linear Model)     :   0.4449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.4798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 2.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  7.11E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  5.69E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5018 E-12 cm3/molecule-sec
      Half-Life =     2.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.98  hours
    Half-Life from Model Lake :      260.7  hours   (10.86 days)

 Removal In Wastewater Treatment:
    Total removal:               3.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.15            57           1000       
   Water     46.9            360          1000       
   Soil      45.8            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 294 hr


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