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]
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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:
       Esters

 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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