ChemSpider 2D Image | (1S,4R,7S,8aR)-4-{[(2Z)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C25H34O6

(1S,4R,7S,8aR)-4-{[(2Z)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID4977135
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1S,4R,7S,8aR)-4-{[(2Z)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,4R,7S,8aR)-4-{[(2Z)-2,4-Dimethyl-2-octenoyl]oxy}-8a-methyl-6-oxo-7-(3-oxo-1-propen-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 4-[[(2Z)-2,4-dimethyl-1-oxo-2-octen-1-yl]oxy]-7-(1-formylethenyl)-1,2,3,4,6,7,8,8a-octahydro-8a-methyl-6-oxo-, (1S,4R,7S,8aR)- [ACD/Index Name]
Acide (1S,4R,7S,8aR)-4-{[(2Z)-2,4-diméthyl-2-octenoyl]oxy}-8a-méthyl-6-oxo-7-(3-oxo-1-propén-2-yl)-1,2,3,4,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
Integric acid

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

AIDS085412 [DBID]
AIDS-085412 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 196.8±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 51.04
ACD/KOC (pH 5.5): 242.71
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 98 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 376.3±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.1404
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -12.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0054
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7734
   Biowin6 (MITI Non-Linear Model):   0.3441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6685
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  3.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.6133 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.713249 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.157 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  706
      Log Koc:  2.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.964E-004  L/mol-sec
  Kb Half-Life at pH 8:      44.248  years  
  Kb Half-Life at pH 7:     442.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+011  hours   (1.368E+010 days)
    Half-Life from Model Lake : 3.582E+012  hours   (1.492E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       2.15e-005       1.04         1000       
   Water     10.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  23.7            3.24e+003    0          
     Persistence Time: 1e+003 hr




                    

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