ChemSpider 2D Image | cis-1-Pentol | C6H8O

cis-1-Pentol

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID4940514
  • Double-bond stereo - Double-bond stereo


More details:






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

cis-1-Pentol
(2Z)-3-Methyl-2-penten-4-in-1-ol [German] [ACD/IUPAC Name]
(2Z)-3-Methyl-2-penten-4-yn-1-ol [ACD/IUPAC Name]
(2Z)-3-Méthyl-2-pentén-4-yn-1-ol [French] [ACD/IUPAC Name]
(2Z)-3-methylpent-2-en-4-yn-1-ol
(Z)-1-Pentol
(Z)-3-methyl-2-penten-4-yn-1-ol
(Z)-3-Methylpent-2-en-4-yn-1-ol
1-Pentol
1-PENTOL, (Z)-
More...

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

05.05.6153 [DBID]
UN2705 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 170.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±6.0 kJ/mol
    Flash Point: 65.6±0.0 °C
    Index of Refraction: 1.481
    Molar Refractivity: 29.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.79
    ACD/KOC (pH 5.5): 72.54
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.79
    ACD/KOC (pH 7.4): 72.54
    Polar Surface Area: 20 Å2
    Polarizability: 11.5±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 102.3±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) =  0.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  167.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -21.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.503  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  < 25 deg C
        BP  (exp database):  65 @ 9.4 mm Hg deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  6.708e+004
           log Kow used: 0.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47859 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 :   1.73E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.485E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.89  (KowWin est)
      Log Kaw used:  -4.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.040
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8605
       Biowin2 (Non-Linear Model)     :   0.9406
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1467  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8385  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6433
       Biowin6 (MITI Non-Linear Model):   0.7742
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8417
     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):  59.7 Pa (0.448 mm Hg)
      Log Koa (Koawin est  ): 5.040
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.02E-008 
           Octanol/air (Koa) model:  2.69E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.81E-006 
           Mackay model           :  4.02E-006 
           Octanol/air (Koa) model:  2.15E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.4650 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.048 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.718 Hrs
       Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.298
          Log Koc:  0.863 
    
     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: 0.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      332.8  hours   (13.87 days)
        Half-Life from Model Lake :       3713  hours   (154.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.97  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  percent
        Total to Air:                0.10  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.199           1.34         1000       
       Water     45.1            360          1000       
       Soil      54.6            720          1000       
       Sediment  0.0887          3.24e+003    0          
         Persistence Time: 345 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement