ChemSpider 2D Image | 1-(2-Methoxypropoxy)-2-propanol | C7H16O3

1-(2-Methoxypropoxy)-2-propanol

  • Molecular FormulaC7H16O3
  • Average mass148.200 Da
  • Monoisotopic mass148.109940 Da
  • ChemSpider ID24201

More details:






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

1-(2-Methoxypropoxy)-2-propanol [ACD/IUPAC Name]
1-(2-Methoxypropoxy)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Méthoxypropoxy)-2-propanol [French] [ACD/IUPAC Name]
1-(2-Methoxypropoxy)propan-2-ol
1-(2-Methoxypropoxy)propane-2-ol
13429-07-7 [RN]
236-547-9 [EINECS]
2-Propanol, 1-(2-methoxypropoxy)- [ACD/Index Name]
1-(2-methoxy,propoxy)propan-2-ol
1-(2-Methoxypropoxy)-2-propanol (Mixture of Diastereomers)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3X3FDG49QE [DBID]
UNII:3X3FDG49QE [DBID]
AI3-15574 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 89) NIST Spectra mainlib_32514
    • Retention Index (Normal Alkane):

      1509 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 13429077; Active phase: TC-Wax; Carrier gas: He; Salt/Mix CASNO: 34590-94-8; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
    • Retention Index (Linear):

      1532 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 13429077; Active phase: DB-Wax; Carrier gas: He; Salt/Mix CASNO: 34590-94-8; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 76.7±20.4 °C
Index of Refraction: 1.422
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.20
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.20
Polar Surface Area: 39 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 155.1±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  188.3 deg C
    VP  (exp database):  5.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.936e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  DOW CHEMICAL COMPANY (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DOW CHEMICAL COMPANY (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   9.09E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1410
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.4390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0641
 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):  73.3 Pa (0.55 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-008 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-006 
       Mackay model           :  3.27E-006 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2273 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.841E+006  hours   (3.267E+005 days)
    Half-Life from Model Lake : 8.554E+007  hours   (3.564E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00213         6.72         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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