ChemSpider 2D Image | Methoxypropane | C4H10O

Methoxypropane

  • Molecular FormulaC4H10O
  • Average mass74.122 Da
  • Monoisotopic mass74.073166 Da
  • ChemSpider ID10709

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

1-Methoxypropan [German] [ACD/IUPAC Name]
1-Methoxypropane [ACD/IUPAC Name]
1-Méthoxypropane [French] [ACD/IUPAC Name]
209-158-7 [EINECS]
557-17-5 [RN]
Methoxypropane [Wiki]
Methyl Propyl Ether
Metopryl [Trade name]
MFCD00059399 [MDL number]
Neothyl [Trade name]
More...

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

37D15RN2Z8 [DBID]
UNII:37D15RN2Z8 [DBID]
PubChem Substance ID 329762852 [DBID]
TZ4870000 [DBID]
UN 2612 [DBID]
UN2612 [DBID]
UNII-37D15RN2Z8 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      495 (estimated with error: 68) NIST Spectra mainlib_229505, replib_19187, replib_337
      497 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 557175; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      498 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 557175; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      499 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 557175; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      512 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 557175; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      644 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 557175; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 40.1±3.0 °C at 760 mmHg
Vapour Pressure: 439.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.8±0.0 kJ/mol
Flash Point: -34.7±5.7 °C
Index of Refraction: 1.361
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 109.99
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.99
Polar Surface Area: 9 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 100.9±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) =  1.05
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  458  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  39.1 deg C
    VP  (exp database):  4.65E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.239e+004
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.05e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47555 mg/L
    Wat Sol (Exper. database match) =  30500.00
       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:   9.52E-004  atm-m3/mole
   Exper Database: 1.49E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.605E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -1.215  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.425
      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)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.7643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4717
 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):  6.2E+004 Pa (465 mm Hg)
  Log Koa (Koawin est  ): 2.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-011 
       Octanol/air (Koa) model:  6.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-009 
       Mackay model           :  3.87E-009 
       Octanol/air (Koa) model:  5.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2737 E-12 cm3/molecule-sec
      Half-Life =     0.949 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.81E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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 = 0.232 (BCF = 1.705)
       log Kow used: 1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00149 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.217  hours
    Half-Life from Model Lake :      85.46  hours   (3.561 days)

 Removal In Wastewater Treatment:
    Total removal:              38.91  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.24  percent
    Total to Air:               37.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.4            22.8         1000       
   Water     61.7            360          1000       
   Soil      20.8            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 111 hr




                    

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