ChemSpider 2D Image | 19-Isopropyl-5,9-dimethyl-14,16-dioxo-15-oxapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid | C24H32O5

19-Isopropyl-5,9-dimethyl-14,16-dioxo-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID271006

More details:






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

19-Isopropyl-5,9-dimethyl-14,16-dioxo-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-5-carbonsäure [German] [ACD/IUPAC Name]
19-Isopropyl-5,9-dimethyl-14,16-dioxo-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid [ACD/IUPAC Name]
1H-3b,11-Ethenophenanthro[1,2-c]furan-6-carboxylic acid, 3,3a,4,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,9a-dimethyl-12-(1-methylethyl)-1,3-dioxo- [ACD/Index Name]
Acide 19-isopropyl-5,9-diméthyl-14,16-dioxo-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadéc-18-ène-5-carboxylique [French] [ACD/IUPAC Name]
4559-23-3 [RN]

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

BAS 01811880 [DBID]
EU-0048663 [DBID]
NSC204220 [DBID]
NSC212154 [DBID]
NSC407999 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 192.4±23.6 °C
Index of Refraction: 1.577
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 163.76
ACD/KOC (pH 5.5): 750.61
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 11.85
Polar Surface Area: 81 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 320.5±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.004162
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19126 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 :   9.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.762E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -7.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0778
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0423  (months      )
   Biowin4 (Primary Survey Model) :   3.1951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0603
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8272 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4810
      Log Koc:  3.682 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+006  hours   (4.887E+004 days)
    Half-Life from Model Lake :  1.28E+007  hours   (5.331E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0106          1.44         1000       
   Water     1.41            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.96e+003 hr




                    

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