ChemSpider 2D Image | Methyl (4S,4aR,5S,6R,8aR)-5-[2-(3-furyl)ethyl]-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate | C21H30O5

Methyl (4S,4aR,5S,6R,8aR)-5-[2-(3-furyl)ethyl]-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID9232710
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4S,4aR,5S,6R,8aR)-5-[2-(3-Furyl)éthyl]-4-hydroxy-6-(hydroxyméthyl)-5,8a-diméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-, methyl ester, (4S,4aR,5S,6R,8aR)- [ACD/Index Name]
Methyl (4S,4aR,5S,6R,8aR)-5-[2-(3-furyl)ethyl]-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(4S,4aR,5S,6R,8aR)-5-[2-(3-furyl)ethyl]-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
Divinatorin B
methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.4±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.90
ACD/KOC (pH 5.5): 1582.10
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.90
ACD/KOC (pH 7.4): 1582.10
Polar Surface Area: 80 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 317.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  1.124
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7534
   Biowin2 (Non-Linear Model)     :   0.7871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6068
   Biowin6 (MITI Non-Linear Model):   0.2345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3050
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.9339 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707.5
      Log Koc:  2.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.955 (BCF = 90.17)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+007  hours   (4.341E+005 days)
    Half-Life from Model Lake : 1.136E+008  hours   (4.735E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0525          1.51         1000       
   Water     15.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  7.09            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form