ChemSpider 2D Image | 1-Ethoxypropane | C5H12O

1-Ethoxypropane

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID11835

More details:






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

1-Ethoxypropan [German] [ACD/IUPAC Name]
1-Ethoxypropane [ACD/IUPAC Name]
1-Éthoxypropane [French] [ACD/IUPAC Name]
211-036-3 [EINECS]
Ethyl propyl ether
Propane, 1-ethoxy- [ACD/Index Name]
[628-32-0]
628-32-0 [RN]
ether, ethyl propyl
Ethyl n-Propyl Ether
More...

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

UN2615 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      594 (estimated with error: 68) NIST Spectra mainlib_233229, replib_60780, replib_291710
    • Retention Index (Normal Alkane):

      590 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628320; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      566.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628320; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      572.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628320; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 63.9±3.0 °C at 760 mmHg
Vapour Pressure: 180.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -18.6±5.7 °C
Index of Refraction: 1.376
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.98
ACD/KOC (pH 5.5): 167.44
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 167.44
Polar Surface Area: 9 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 117.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  186  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -127.5 deg C
    BP  (exp database):  63.2 deg C
    VP  (exp database):  1.81E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6082
       log Kow used: 1.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.84e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16423 mg/L
    Wat Sol (Exper. database match) =  18400.00
       Exper. Ref:  SUZUKI,T (1991)

 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:   1.28E-003  atm-m3/mole
   Exper Database: 1.14E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -1.332  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.872
      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)    :   0.6004
   Biowin6 (MITI Non-Linear Model):   0.7687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4977
 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):  2.41E+004 Pa (181 mm Hg)
  Log Koa (Koawin est  ): 2.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-010 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-009 
       Mackay model           :  9.94E-009 
       Octanol/air (Koa) model:  1.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6175 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.486 (BCF = 3.062)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.44  hours
    Half-Life from Model Lake :      94.44  hours   (3.935 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.39  percent
    Total to Air:               31.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            15.4         1000       
   Water     57              360          1000       
   Soil      31.6            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 123 hr




                    

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