ChemSpider 2D Image | 3-[3-(Diethylcarbamoyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid | C23H37NO4

3-[3-(Diethylcarbamoyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID3496475

More details:

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

1H-Benz[e]indene-6-propanoic acid, 3-[(diethylamino)carbonyl]dodecahydro-3a,6-dimethyl-7-oxo- [ACD/Index Name]
3-[3-(Diethylcarbamoyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid [ACD/IUPAC Name]
3-[3-(Diethylcarbamoyl)-3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalin-6-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[3-(diéthylcarbamoyl)-3a,6-diméthyl-7-oxododécahydro-1H-cyclopenta[a]naphtalén-6-yl]propanoïque [French] [ACD/IUPAC Name]
3-[5-(N,N-diethylcarbamoyl)-6,10-dimethyl-11-oxotricyclo[7.4.0.0<2,6>]tridec-10-yl]propanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 289.6±30.1 °C
Index of Refraction: 1.512
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 15.32
ACD/KOC (pH 5.5): 130.15
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.05
Polar Surface Area: 75 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 359.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  4.875
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.008 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 :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4829
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4755
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3820
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  6.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2689 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3762
      Log Koc:  3.575 

 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: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+011  hours   (2.245E+010 days)
    Half-Life from Model Lake : 5.878E+012  hours   (2.449E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.29e-006       4.26         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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