ChemSpider 2D Image | 2036450 | C5H9D3O

2036450

  • Molecular FormulaC5H9D3O
  • Average mass91.167 Da
  • Monoisotopic mass91.107643 Da
  • ChemSpider ID17340611
  • Non-standard isotope - Non-standard isotope


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

2036450
29366-08-3 [RN]
2-Methyl-2-[(2H3)methyloxy]propan [German] [ACD/IUPAC Name]
2-Methyl-2-[(2H3)methyloxy]propane [ACD/IUPAC Name]
2-Méthyl-2-[(2H3)méthyloxy]propane [French] [ACD/IUPAC Name]
MFCD00216610
Propane, 2-methyl-2-(methyl-d3-oxy)- [ACD/Index Name]
tert-Butyl (2H3)methyl ether
tert-Butyl Methyl-d3 Ether
2-Methoxy-2-methyl propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

434132_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 55.2±0.0 °C at 760 mmHg
Vapour Pressure: 251.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.6±3.0 kJ/mol
Flash Point: -10.0±0.0 °C
Index of Refraction: 1.375
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.07
ACD/KOC (pH 5.5): 126.62
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.62
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 19.2±3.0 dyne/cm
Molar Volume: 117.5±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) =  1.43
    Log Kow (Exper. database match) =  0.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  252  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -108.6 deg C
    BP  (exp database):  55.2 deg C
    VP  (exp database):  2.50E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.98e+004
       log Kow used: 0.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.1e+004 mg/L (25 deg C)
        Exper. Ref:  BENNETT,GM & PHILIP,WG (1928)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40421 mg/L
    Wat Sol (Exper. database match) =  51000.00
       Exper. Ref:  BENNETT,GM & PHILIP,WG (1928)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-003  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
   Exper Database: 5.87E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (exp database)
  Log Kaw used:  -1.620  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.560
      Log Koa (experimental database):  2.580

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1743
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.5867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  3.33E+004 Pa (250 mm Hg)
  Log Koa (Exp database): 2.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-011 
       Octanol/air (Koa) model:  9.33E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-009 
       Mackay model           :  7.2E-009 
       Octanol/air (Koa) model:  7.47E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2576 E-12 cm3/molecule-sec
      Half-Life =     4.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.258
      Log Koc:  0.721 

 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: 0.94 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000587 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.895  hours
    Half-Life from Model Lake :      99.39  hours   (4.141 days)

 Removal In Wastewater Treatment:
    Total removal:              21.87  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               20.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.2            87.3         1000       
   Water     48.4            360          1000       
   Soil      26.3            720          1000       
   Sediment  0.0958          3.24e+003    0          
     Persistence Time: 162 hr




                    

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