ChemSpider 2D Image | 2-Methoxypropane | C4H10O

2-Methoxypropane

  • Molecular FormulaC4H10O
  • Average mass74.122 Da
  • Monoisotopic mass74.073166 Da
  • ChemSpider ID11228

More details:






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

2-Methoxypropan [German] [ACD/IUPAC Name]
2-Methoxypropane [ACD/IUPAC Name]
2-Méthoxypropane [French] [ACD/IUPAC Name]
Isopropyl methyl ether
iso-propylmethyl ether
methyl propan-2-yl ether
Propane, 2-methoxy- [ACD/Index Name]
209-937-1 [EINECS]
4-01-00-01471 [Beilstein]
598-53-8 [RN]
More...

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

BRN 1696912 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 50.6±0.0 °C at 760 mmHg
Vapour Pressure: 298.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.0±0.0 kJ/mol
Flash Point: -41.0±8.8 °C
Index of Refraction: 1.359
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 80.96
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 80.96
Polar Surface Area: 9 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 101.3±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -113.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  621  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  30.7 deg C
    VP  (exp database):  6.05E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.964e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.5e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79696 mg/L
    Wat Sol (Exper. database match) =  65000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-003  atm-m3/mole
   Group Method:   1.58E-003  atm-m3/mole
   Exper Database: 9.08E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.084E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -1.430  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3649
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4437
   Biowin6 (MITI Non-Linear Model):   0.5590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1743
 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):  8.07E+004 Pa (605 mm Hg)
  Log Koa (Koawin est  ): 2.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-011 
       Octanol/air (Koa) model:  6.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-009 
       Mackay model           :  2.98E-009 
       Octanol/air (Koa) model:  5.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9982 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684
      Log Koc:  0.566 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000908 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.434  hours
    Half-Life from Model Lake :      87.83  hours   (3.66 days)

 Removal In Wastewater Treatment:
    Total removal:              28.98  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.37  percent
    Total to Air:               27.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14              19.7         1000       
   Water     60.4            360          1000       
   Soil      25.5            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 120 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form