ChemSpider 2D Image | 2-PROPENOL | C3H6O

2-PROPENOL

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID124816

More details:






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

Propen-2-ol [REDIRECT]
1-Propen-2-ol [ACD/Index Name] [ACD/IUPAC Name]
1-Propen-2-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Propén-2-ol [French] [ACD/IUPAC Name]
2-Hydroxy-propylene
2-PROPENOL
Prop-1-en-2-ol
29456-04-0 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      534 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 74324859; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) 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: 54.3±13.0 °C at 760 mmHg
Vapour Pressure: 198.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±6.0 kJ/mol
Flash Point: -6.7±12.8 °C
Index of Refraction: 1.399
Molar Refractivity: 17.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.80
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.78
Polar Surface Area: 20 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 70.5±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.885e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7055 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -2.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7133
   Biowin6 (MITI Non-Linear Model):   0.8732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7422
 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):  2.6E+003 Pa (19.5 mm Hg)
  Log Koa (Koawin est  ): 3.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-009 
       Octanol/air (Koa) model:  8.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-008 
       Mackay model           :  9.23E-008 
       Octanol/air (Koa) model:  6.65E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6760 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.484 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06
      Log Koc:  0.025 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.8  hours
    Half-Life from Model Lake :      181.8  hours   (7.574 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.954           4.12         1000       
   Water     47              360          1000       
   Soil      52              720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 280 hr




                    

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