ChemSpider 2D Image | siphonodiol | C23H24O2

siphonodiol

  • Molecular FormulaC23H24O2
  • Average mass332.435 Da
  • Monoisotopic mass332.177643 Da
  • ChemSpider ID9326840

  • 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

(2R,14Z,20Z)-14,20-Tricosadien-3,5,10,12,22-pentain-1,2-diol [German] [ACD/IUPAC Name]
(2R,14Z,20Z)-14,20-Tricosadiene-3,5,10,12,22-pentayne-1,2-diol [ACD/IUPAC Name]
(2R,14Z,20Z)-14,20-Tricosadiène-3,5,10,12,22-pentayne-1,2-diol [French] [ACD/IUPAC Name]
14,20-Tricosadiene-3,5,10,12,22-pentayne-1,2-diol, (2R,14Z,20Z)- [ACD/Index Name]
siphonodiol
(2R,14Z,20Z)-tricosa-14,20-diene-3,5,10,12,22-pentayne-1,2-diol
(R)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464329/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 255.4±24.7 °C
Index of Refraction: 1.574
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7550.42
ACD/KOC (pH 5.5): 20770.28
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7550.06
ACD/KOC (pH 7.4): 20769.30
Polar Surface Area: 40 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 307.8±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  0.05453
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37823 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -6.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.6280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7844  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8496
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 12.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.2120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 328.9720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.906 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.410 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.152500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.290000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1431.877 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   720.628 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+004
      Log Koc:  4.129 

 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 = 2.453 (BCF = 284)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+005  hours   (7929 days)
    Half-Life from Model Lake : 2.076E+006  hours   (8.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0379          0.802        1000       
   Water     7.29            360          1000       
   Soil      36.7            720          1000       
   Sediment  56              3.24e+003    0          
     Persistence Time: 972 hr

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