ChemSpider 2D Image | (E)-1-Propenol | C3H6O


  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID4576026
  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Propen-1-ol [German] [ACD/IUPAC Name]
(1E)-1-Propen-1-ol [ACD/IUPAC Name]
(1E)-1-Propén-1-ol [French] [ACD/IUPAC Name]
1-Propen-1-ol, (1E)- [ACD/Index Name]
57642-95-2 [RN]
62309-52-8 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 60.5±13.0 °C at 760 mmHg
Vapour Pressure: 148.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±6.0 kJ/mol
Flash Point: -2.0±12.8 °C
Index of Refraction: 1.421
Molar Refractivity: 17.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.87
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.87
Polar Surface Area: 20 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 69.2±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.761e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9178.6 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]:  1.863E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -2.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.400
      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):  1.13E+003 Pa (8.47 mm Hg)
  Log Koa (Koawin est  ): 3.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-009 
       Octanol/air (Koa) model:  6.17E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.6E-008 
       Mackay model           :  2.13E-007 
       Octanol/air (Koa) model:  4.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.2760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.325
      Log Koc:  0.122 

 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: 0.66 (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:               4.17  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       0.974           4.14         1000       
   Water     47.7            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 277 hr


Click to predict properties on the Chemicalize site

Feedback Form