ChemSpider 2D Image | dinor-spiculoic acid A | C25H32O3

dinor-spiculoic acid A

  • Molecular FormulaC25H32O3
  • Average mass380.520 Da
  • Monoisotopic mass380.235138 Da
  • ChemSpider ID9615269

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,3aS,4S,5R,7aS)-4,5-Diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylvinyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-carbonsäure [German] [ACD/IUPAC Name]
(1R,3R,3aS,4S,5R,7aS)-4,5-Diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylvinyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 4,5-diethyl-2,3,3a,4,5,7a-hexahydro-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-, (1R,3R,3aS,4S,5R,7aS)- [ACD/Index Name]
Acide (1R,3R,3aS,4S,5R,7aS)-4,5-diéthyl-1,3,7-triméthyl-2-oxo-5-[(E)-2-phénylvinyl]-2,3,3a,4,5,7a-hexahydro-1H-indène-4-carboxylique [French] [ACD/IUPAC Name]
dinor-spiculoic acid A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521108/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 282.8±26.6 °C
Index of Refraction: 1.571
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1045.79
ACD/KOC (pH 5.5): 2177.85
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 17.40
ACD/KOC (pH 7.4): 36.24
Polar Surface Area: 54 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 350.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-010  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.02155
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4061
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7051
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0547 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 172.6547 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.443749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.897 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.691E+004
      Log Koc:  4.671 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.564E+006  hours   (2.735E+005 days)
    Half-Life from Model Lake : 7.161E+007  hours   (2.984E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00943         1.05         1000       
   Water     2.27            900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  62.2            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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