ChemSpider 2D Image | callyspongenol B | C22H26O

callyspongenol B

  • Molecular FormulaC22H26O
  • Average mass306.441 Da
  • Monoisotopic mass306.198364 Da
  • ChemSpider ID8533274

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,19Z)-4,19-Docosadien-2,9,11,21-tetrain-1-ol [German] [ACD/IUPAC Name]
(4Z,19Z)-4,19-Docosadiene-2,9,11,21-tetrayn-1-ol [ACD/IUPAC Name]
(4Z,19Z)-4,19-Docosadiène-2,9,11,21-tétrayn-1-ol [French] [ACD/IUPAC Name]
4,19-Docosadiene-2,9,11,21-tetrayn-1-ol, (4Z,19Z)- [ACD/Index Name]
callyspongenol B
(4Z,19Z)-1-hydroxydocosa-4,19-diene-2,9,11,21-tetrayne
(4Z,19Z)-docosa-4,19-diene-2,9,11,21-tetrayn-1-ol
(4Z,19Z)-docosadien-2,9,11,21-tetrayne-1-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468045/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 216.5±21.7 °C
Index of Refraction: 1.541
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15719.26
ACD/KOC (pH 5.5): 35106.98
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15719.19
ACD/KOC (pH 7.4): 35106.82
Polar Surface Area: 20 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 310.1±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  0.04985
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012681 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.4440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.2874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9347
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 11.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.8095 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.5695 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.528 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.448 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.149500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.287000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1435.614 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   721.573 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+005
      Log Koc:  5.173 

 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 = 3.087 (BCF = 1222)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3990  hours   (166.2 days)
    Half-Life from Model Lake : 4.367E+004  hours   (1820 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0143          0.945        1000       
   Water     2.22            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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