ChemSpider 2D Image | Arnicolide D | C19H24O5

Arnicolide D

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID158463

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl methacrylate [ACD/IUPAC Name]
(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-ylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester [ACD/Index Name]
34532-68-8 [RN]
Arnicolide D
Méthacrylate de (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-triméthyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-décahydroazuléno[6,5-b]furan-4-yle [French] [ACD/IUPAC Name]
(3aR)-4,4a,7aα,8,9,9aα-Hexahydro-4α-(methacryloyloxy)-3β,4aβ,8α-trimethylazuleno[6,5-b]furan-2,5(3H,3aαH)-dione
(3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-2H,3H,3AH,4H,4AH,5H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL 2-METHYLPROP-2-ENOATE
(3S,3AR,4S,4AR,7AR,8R,9AR)-3,4A,8-TRIMETHYL-2,5-DIOXO-3H,3AH,4H,7AH,8H,9H,9AH-AZULENO[6,5-B]FURAN-4-YL 2-METHYLPROP-2-ENOATE
11α,13-dihydrohelenalinmethacrylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 481.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 211.3±28.8 °C
Index of Refraction: 1.533
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.03
ACD/KOC (pH 5.5): 264.85
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.03
ACD/KOC (pH 7.4): 264.85
Polar Surface Area: 70 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 280.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  126.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2463 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Methacrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7606
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7169
   Biowin6 (MITI Non-Linear Model):   0.2152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0420
 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):  0.000125 Pa (9.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.00475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7342 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.1
      Log Koc:  2.699 

 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 = 0.918 (BCF = 8.284)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.713E+006  hours   (2.797E+005 days)
    Half-Life from Model Lake : 7.324E+007  hours   (3.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00302         2.1          1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0938          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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