ChemSpider 2D Image | 2-Methoxybutane | C5H12O

2-Methoxybutane

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID21740

More details:

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

2-Methoxybutan [German] [ACD/IUPAC Name]
2-Methoxybutane [ACD/IUPAC Name]
2-Méthoxybutane [French] [ACD/IUPAC Name]
6795-87-5 [RN]
Butane, 2-methoxy- [ACD/Index Name]
ETHER, SEC-BUTYL METHYL
Methyl sec-butyl ether
MFCD00190205 [MDL number]
s-Butyl methyl ether
SEC-BUTYL METHYL ETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

424463_ALDRICH [DBID]
BRN 1730944 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 56.5±8.0 °C at 760 mmHg
Vapour Pressure: 239.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±3.0 kJ/mol
Flash Point: -21.7±10.2 °C
Index of Refraction: 1.374
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.66
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.66
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 117.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  65 deg C
    VP  (exp database):  2.08E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7028
       log Kow used: 1.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.64e+004 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27522 mg/L
    Wat Sol (Exper. database match) =  16400.00
       Exper. Ref:  WAKITA,K ET AL. (1986)

 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:   2.23E-003  atm-m3/mole
   Exper Database: 1.47E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -1.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3582
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4513
   Biowin6 (MITI Non-Linear Model):   0.5651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  2.77E+004 Pa (208 mm Hg)
  Log Koa (Koawin est  ): 2.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-010 
       Octanol/air (Koa) model:  1.21E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-009 
       Mackay model           :  8.65E-009 
       Octanol/air (Koa) model:  9.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8688 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.118
      Log Koc:  0.852 

 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 = 0.429 (BCF = 2.688)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :      93.26  hours   (3.886 days)

 Removal In Wastewater Treatment:
    Total removal:              38.64  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               37.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            15.2         1000       
   Water     61.2            360          1000       
   Soil      26.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 112 hr

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