ChemSpider 2D Image | UB9351000 | C6H14O2

UB9351000

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID14551

More details:






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

1569-01-3 [RN]
1-Propoxy-2-propanol [ACD/IUPAC Name]
1-Propoxy-2-propanol [German] [ACD/IUPAC Name]
1-Propoxy-2-propanol [French] [ACD/IUPAC Name]
1-propoxypropan-2-ol
216-372-4 [EINECS]
2-Propanol, 1-propoxy- [ACD/Index Name]
DOWANOL(R) PnP
Propylene glycol propyl ether
UB9351000
More...

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

152BY1743W [DBID]
MFCD00192420 [DBID]
UNII:152BY1743W [DBID]
424927_ALDRICH [DBID]
484326_ALDRICH [DBID]
BRN 1732636 [DBID]
HSDB 6482 [DBID]
NCGC00090992-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      856 (estimated with error: 89) NIST Spectra mainlib_367064, replib_2047
      797 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 1569013; 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
      805 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 1569013; 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
    • Retention Index (Linear):

      839.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 1569013; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      840.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 1569013; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1263.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 1569013; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 158.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 50.4±7.7 °C
Index of Refraction: 1.416
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.35
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.35
Polar Surface Area: 29 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 131.8±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80 deg C
    BP  (exp database):  150 deg C
    VP  (exp database):  1.70E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.251e+005
       log Kow used: 0.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BROWN,ES ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.603e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BROWN,ES ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-008  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -5.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5027
   Biowin2 (Non-Linear Model)     :   0.2727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6216
   Biowin6 (MITI Non-Linear Model):   0.7753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4646
 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):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 5.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  1.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1109 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.84E+004  hours   (766.5 days)
    Half-Life from Model Lake : 2.008E+005  hours   (8366 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.49            9.83         1000       
   Water     40.9            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 464 hr




                    

Click to predict properties on the Chemicalize site






Advertisement