ChemSpider 2D Image | santonic acid | C15H20O4

santonic acid

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID249878

More details:






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

1,4-Methano-1H-indene-1-acetic acid, octahydro-α,3a,5-trimethyl-6,8-dioxo- [ACD/Index Name]
2-(1,5-Dimethyl-4,7-dioxotricyclo[4.4.0.02,8]dec-8-yl)propanoic acid [ACD/IUPAC Name]
2-(1,5-Dimethyl-4,7-dioxotricyclo[4.4.0.02,8]dec-8-yl)propansäure [German] [ACD/IUPAC Name]
Acide 2-(1,5-diméthyl-4,7-dioxotricyclo[4.4.0.02,8]déc-8-yl)propanoïque [French] [ACD/IUPAC Name]
Hexahydro-a,3a,5-trimethyl-6,8-dioxo-1,4-methanoindan-1-acetic Acid
santonic acid
1, 4-Methanoindan-1-acetic acid, hexahydro-α,3a,5-trimethyl-6, 8-dioxo-
1, 4-Methanoindan-1-acetic acid, hexahydro-α,3a,5-trimethyl-6, 8-dioxo-
1,4-Methano-1H-indene-1-acetic acid, octahydro-α,3a,5-trimethyl-6,8-dioxo-, [1R-[1α,1 (S*), 3aβ,4α,5α,7aβ]]-
1,4-Methano-1H-indene-1-acetic acid, octahydro-α,3a,5-trimethyl-6,8-dioxo-, [1R-[1α,1(S*),3aβ,4α,5α,7aβ]]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127043 [DBID]
AIDS-127043 [DBID]
NSC 138622 [DBID]
NSC138622 [DBID]
NSC138624 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 230.6±18.3 °C
Index of Refraction: 1.557
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 208.7±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  9105
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5500 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 :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3402
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5247
   Biowin6 (MITI Non-Linear Model):   0.2269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0756
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7004 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.89
      Log Koc:  1.037 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.5E+009  hours   (1.458E+008 days)
    Half-Life from Model Lake : 3.818E+010  hours   (1.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.9e-006        6.99         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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