ChemSpider 2D Image | (S)-(+)-Falcarinol | C17H24O


  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID4580244
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,9Z)-1,9-Heptadecadien-4,6-diin-3-ol [German] [ACD/IUPAC Name]
(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol [ACD/IUPAC Name]
(3S,9Z)-1,9-Heptadécadiène-4,6-diyn-3-ol [French] [ACD/IUPAC Name]
1,9-Heptadecadiene-4,6-diyn-3-ol, (3S,9Z)- [ACD/Index Name]

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

AIDS057084 [DBID]
AIDS-057084 [DBID]
NSC692928 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 370.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±6.0 kJ/mol
    Flash Point: 163.4±20.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 6.36
    ACD/BCF (pH 5.5): 40100.25
    ACD/KOC (pH 5.5): 68630.23
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 40098.09
    ACD/KOC (pH 7.4): 68626.53
    Polar Surface Area: 20 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 262.4±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) =  5.90
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  351.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  125.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
        Subcooled liquid VP: 4.62E-006 mm Hg (25 deg C, Mod-Grain method)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.7481
           log Kow used: 5.90 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.60751 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
           Propargyl Alc-hindered
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.62E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.990E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.90  (KowWin est)
      Log Kaw used:  -3.724  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.624
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8984
       Biowin2 (Non-Linear Model)     :   0.9241
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1174  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8937  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4728
       Biowin6 (MITI Non-Linear Model):   0.3878
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2200
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000616 Pa (4.62E-006 mm Hg)
      Log Koa (Koawin est  ): 9.624
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00487 
           Octanol/air (Koa) model:  0.00103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.15 
           Mackay model           :  0.28 
           Octanol/air (Koa) model:  0.0763 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 168.8811 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 176.4811 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.205999 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    21.206001 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6131
          Log Koc:  3.788 
     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 = 3.845 (BCF = 7001)
           log Kow used: 5.90 (estimated)
     Volatilization from Water:
        Henry LC:  4.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      199.7  hours   (8.321 days)
        Half-Life from Model Lake :       2310  hours   (96.24 days)
     Removal In Wastewater Treatment:
        Total removal:              91.68  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    90.91  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.045           0.851        1000       
       Water     8.38            360          1000       
       Soil      38.8            720          1000       
       Sediment  52.8            3.24e+003    0          
         Persistence Time: 899 hr

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