ChemSpider 2D Image | 7-Octyn-1-ol | C8H14O

7-Octyn-1-ol

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID63288

More details:






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

7-Octin-1-ol [German] [ACD/IUPAC Name]
7-Octyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
7-Octyn-1-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
871-91-0 [RN]
MFCD01632137 [MDL number]
[871-91-0] [RN]
57401-76-0 [RN]
7-Octyn-1-ol|Oct-7-yn-1-ol
Fast Blue BB Salt
oct-7-yn-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 191.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±6.0 kJ/mol
    Flash Point: 116.3±14.9 °C
    Index of Refraction: 1.455
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.30
    ACD/KOC (pH 5.5): 209.75
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.30
    ACD/KOC (pH 7.4): 209.75
    Polar Surface Area: 20 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 141.9±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) =  2.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  207.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  11.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0466  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5642
           log Kow used: 2.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1457.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.42E-006  atm-m3/mole
       Group Method:   9.96E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.372E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.03  (KowWin est)
      Log Kaw used:  -4.005  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.035
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8462
       Biowin2 (Non-Linear Model)     :   0.9117
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0803  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7951  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7943
       Biowin6 (MITI Non-Linear Model):   0.9215
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1248
     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):  5.61 Pa (0.0421 mm Hg)
      Log Koa (Koawin est  ): 6.035
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.34E-007 
           Octanol/air (Koa) model:  2.66E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.93E-005 
           Mackay model           :  4.28E-005 
           Octanol/air (Koa) model:  2.13E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.9619 E-12 cm3/molecule-sec
          Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.146 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
          Half-Life =   382.000 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.27
          Log Koc:  1.451 
    
     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 = 0.866 (BCF = 7.346)
           log Kow used: 2.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      661.5  hours   (27.56 days)
        Half-Life from Model Lake :       7311  hours   (304.6 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.33  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.18  percent
        Total to Air:                0.06  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.3             14.3         1000       
       Water     30.9            360          1000       
       Soil      67.7            720          1000       
       Sediment  0.113           3.24e+003    0          
         Persistence Time: 432 hr
    
    
    
    
                        

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