ChemSpider 2D Image | 3-Methoxy-2-butanone | C5H10O2

3-Methoxy-2-butanone

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID14690990

More details:

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

17742-05-1 [RN]
2-Butanone, 3-methoxy- [ACD/Index Name]
3-Methoxy-2-butanon [German] [ACD/IUPAC Name]
3-Methoxy-2-butanone [ACD/IUPAC Name]
3-Méthoxy-2-butanone [French] [ACD/IUPAC Name]
3-methoxybutan-2-one
3-Methoxy-butan-2-one
3-METHOXYBUTAN-2-ONE|3-METHOXYBUTAN-2-ONE
MFCD12062689

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 134.3±13.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 31.7±13.4 °C
Index of Refraction: 1.385
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.60
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.60
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 114.9±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.357e+005
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -3.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3584
   Biowin2 (Non-Linear Model)     :   0.0892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.5651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 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):  4.35E+003 Pa (32.6 mm Hg)
  Log Koa (Koawin est  ): 3.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-010 
       Octanol/air (Koa) model:  9.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-008 
       Mackay model           :  5.52E-008 
       Octanol/air (Koa) model:  7.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3375 E-12 cm3/molecule-sec
      Half-Life =     1.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      109.6  hours   (4.567 days)
    Half-Life from Model Lake :       1280  hours   (53.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9             24.8         1000       
   Water     47.2            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 338 hr

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