ChemSpider 2D Image | (4aR,5R,6R,8aR)-6-(Acetoxymethyl)-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C22H30O5

(4aR,5R,6R,8aR)-6-(Acetoxymethyl)-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID9958361
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4aR,5R,6R,8aR)-6-(Acetoxymethyl)-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4aR,5R,6R,8aR)-6-(Acetoxymethyl)-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 6-[(acetyloxy)methyl]-5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,8a-dimethyl-, (4aR,5R,6R,8aR)- [ACD/Index Name]
Acide (4aR,5R,6R,8aR)-6-(acétoxyméthyl)-5-[2-(3-furyl)éthyl]-5,8a-diméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(4aR,5R,6R,8aR)-6-[(acetyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
Divinatorin C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 244.4±20.4 °C
Index of Refraction: 1.517
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 511.74
ACD/KOC (pH 5.5): 1818.26
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 29.31
Polar Surface Area: 77 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 333.8±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  0.06192
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5029
   Biowin2 (Non-Linear Model)     :   0.3880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4372
   Biowin6 (MITI Non-Linear Model):   0.1153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5432
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9562 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+004
      Log Koc:  4.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.778E-002  L/mol-sec
  Kb Half-Life at pH 8:     118.354  days   
  Kb Half-Life at pH 7:       3.240  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+006  hours   (7.908E+004 days)
    Half-Life from Model Lake :  2.07E+007  hours   (8.627E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0088          1.61         1000       
   Water     3.08            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 3.18e+003 hr




                    

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