ChemSpider 2D Image | 3-Methoxy-3-methylbutyl acetate | C8H16O3

3-Methoxy-3-methylbutyl acetate

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID56103

More details:

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

103429-90-9 [RN]
1-Butanol, 3-methoxy-3-methyl-, 1-acetate
1-Butanol, 3-methoxy-3-methyl-, acetate [ACD/Index Name]
1VO2X1&1&O1 [WLN]
3-Methoxy-3-methylbutyl acetate [ACD/IUPAC Name]
3-Methoxy-3-methylbutyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-méthoxy-3-méthylbutyle [French] [ACD/IUPAC Name]
Acetic acid 3-methoxy-3-methylbutyl ester
(3-methoxy-3-methylbutyl) acetate
[103429-90-9] [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 191.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 62.1±14.2 °C
    Index of Refraction: 1.414
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.25
    ACD/KOC (pH 5.5): 171.10
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.25
    ACD/KOC (pH 7.4): 171.10
    Polar Surface Area: 36 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 27.4±3.0 dyne/cm
    Molar Volume: 170.5±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) =  1.46
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  170.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -20.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.5  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3861
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  23323 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.38E-006  atm-m3/mole
       Group Method:   7.56E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.190E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -3.584  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.044
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3142
       Biowin2 (Non-Linear Model)     :   0.4159
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6824  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7488
       Biowin6 (MITI Non-Linear Model):   0.8285
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1501
     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):  181 Pa (1.36 mm Hg)
      Log Koa (Koawin est  ): 5.044
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.65E-008 
           Octanol/air (Koa) model:  2.72E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.98E-007 
           Mackay model           :  1.32E-006 
           Octanol/air (Koa) model:  2.17E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.6827 E-12 cm3/molecule-sec
          Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.707 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.61E-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]:
      Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
      Kb Half-Life at pH 8:      78.232  days   
      Kb Half-Life at pH 7:       2.142  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.425 (BCF = 2.66)
           log Kow used: 1.46 (estimated)
     Volatilization from Water:
        Henry LC:  7.56E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      981.5  hours   (40.9 days)
        Half-Life from Model Lake : 1.081E+004  hours   (450.6 days)
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       2.49            33.4         1000       
       Water     37.1            360          1000       
       Soil      60.3            720          1000       
       Sediment  0.0864          3.24e+003    0          
         Persistence Time: 411 hr

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