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Search term: WXRFPOURRUGJGZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(4a,8-Dimethyl-7-oxodecahydro-2-naphthalenyl)propanoic acid | C15H24O3

2-(4a,8-Dimethyl-7-oxodecahydro-2-naphthalenyl)propanoic acid

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID279083

More details:

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

2-(4a,8-Dimethyl-7-oxodecahydro-2-naphthalenyl)propanoic acid [ACD/IUPAC Name]
2-(4a,8-Dimethyl-7-oxodecahydro-2-naphthalinyl)propansäure [German] [ACD/IUPAC Name]
2-Naphthaleneacetic acid, decahydro-α,4a,8-trimethyl-7-oxo- [ACD/Index Name]
Acide 2-(4a,8-diméthyl-7-oxodécahydro-2-naphtalényl)propanoïque [French] [ACD/IUPAC Name]
2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl)propanoic acid
2-Naphthaleneacetic acid, decahydro-α,4a,8-trimethyl-7-oxo-, [2R-[2α(S*),4aα,8α,8aα]]-
2-NAPHTHALENEACETICACID, DECAHYDRO-A,4A,8-TRIMETHYL-7-OXO-
59553-50-3 [RN]

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

NSC240611 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 205.0±16.9 °C
Index of Refraction: 1.496
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 74.21
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 54 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 236.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  64.58
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.54 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 :   1.62E-009  atm-m3/mole
   Group Method:   9.52E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.1083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5895
 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):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 10.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6021 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.8
      Log Koc:  2.064 

 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: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.77E+006  hours   (4.071E+005 days)
    Half-Life from Model Lake : 1.066E+008  hours   (4.441E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00169         8.67         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.65            3.24e+003    0          
     Persistence Time: 783 hr

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