ChemSpider 2D Image | TERT-BUTYLVINYLETHER | C6H12O

TERT-BUTYLVINYLETHER

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID63406

More details:






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

2-(Ethenyloxy)-2-methylpropane
2-Methyl-2-(vinyloxy)propan [German] [ACD/IUPAC Name]
2-Methyl-2-(vinyloxy)propane [ACD/IUPAC Name]
2-Méthyl-2-(vinyloxy)propane [French] [ACD/IUPAC Name]
926-02-3 [RN]
MFCD00048246 [MDL number]
Propane, 2-(ethenyloxy)-2-methyl- [ACD/Index Name]
Propane,2-(ethenyloxy)-2-methyl-
tert-butyl vinyl ether
TERT-BUTYLVINYLETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

410012_ALDRICH [DBID]
ZINC01845561 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 75.0±0.0 °C at 760 mmHg
Vapour Pressure: 117.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.3±3.0 kJ/mol
Flash Point: -21.3±10.8 °C
Index of Refraction: 1.400
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.73
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 177.73
Polar Surface Area: 9 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 129.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  118  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -112 deg C
    BP  (exp database):  75 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3500
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13800 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 :   1.34E-002  atm-m3/mole
   Group Method:   1.20E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -0.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1686
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5030
   Biowin6 (MITI Non-Linear Model):   0.5174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2147
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E+004 Pa (114 mm Hg)
  Log Koa (Koawin est  ): 2.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-010 
       Octanol/air (Koa) model:  2.7E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-009 
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  2.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6180 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 1.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.697
      Log Koc:  0.987 

 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 = 0.674 (BCF = 4.716)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.07  hours
    Half-Life from Model Lake :      95.59  hours   (3.983 days)

 Removal In Wastewater Treatment:
    Total removal:              82.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.67  percent
    Total to Air:               81.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.39            5.86         1000       
   Water     82.6            360          1000       
   Soil      8.73            720          1000       
   Sediment  0.237           3.24e+003    0          
     Persistence Time: 75.4 hr




                    

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