ChemSpider 2D Image | potamogetonol | C22H32O4

potamogetonol

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID425795

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1R,4aR,5R,8aR)-5-[2-(3-Furyl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylendecahydro-1-naphthalinyl]methyl-acetat [German] [ACD/IUPAC Name]
[(1R,4aR,5R,8aR)-5-[2-(3-Furyl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylenedecahydro-1-naphthalenyl]methyl acetate [ACD/IUPAC Name]
1,4a(2H)-Naphthalenedimethanol, 5-[2-(3-furanyl)ethyl]octahydro-1-methyl-6-methylene-, 1-acetate, (1R,4aR,5R,8aR)- [ACD/Index Name]
Acétate de [(1R,4aR,5R,8aR)-5-[2-(3-furyl)éthyl]-4a-(hydroxyméthyl)-1-méthyl-6-méthylènedécahydro-1-naphtalényl]méthyle [French] [ACD/IUPAC Name]
Acetic acid (1R,4aR,5R,8aR)-5-(2-furan-3-yl-ethyl)-4a-hydroxymethyl-1-methyl-6-methylene-decahydro-naphthalen-1-ylmethyl ester
potamogetonol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513918/

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

AIDS107387 [DBID]
AIDS-107387 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 221.9±21.8 °C
Index of Refraction: 1.533
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3094.03
ACD/KOC (pH 5.5): 10967.61
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3094.03
ACD/KOC (pH 7.4): 10967.61
Polar Surface Area: 60 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 326.6±5.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.1317
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.5542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2036  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.2518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  0.948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.1528 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+004
      Log Koc:  4.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.265 (BCF = 1842)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+005  hours   (7483 days)
    Half-Life from Model Lake : 1.959E+006  hours   (8.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0159          1.39         1000       
   Water     3.01            1.44e+003    1000       
   Soil      38.4            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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