Found 6 results

Search term: C15H24O3 (Found by synonym)

ChemSpider 2D Image | 2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid | C15H24O3

2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID10050523
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl]acrylic acid [ACD/IUPAC Name]
2-[(2R,4aR,8R,8aR)-8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalinyl]acrylsäure [German] [ACD/IUPAC Name]
2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl]prop-2-enoic acid
2-Naphthaleneacetic acid, decahydro-8-hydroxy-4a,8-dimethyl-α-methylene-, (2R,4aR,8R,8aR)- [ACD/Index Name]
Acide 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-diméthyldécahydro-2-naphtalényl]acrylique [French] [ACD/IUPAC Name]
[4586-68-9]
1268477-79-7 [RN]
2-((2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl)acrylic acid
2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
4586-68-9 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 209.5±19.7 °C
Index of Refraction: 1.523
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 87.35
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 58 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 228.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  141.4
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.23 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 :   7.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3322
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4342
   Biowin6 (MITI Non-Linear Model):   0.1721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5930
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8530 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.862 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.68
      Log Koc:  1.746 

 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: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+007  hours   (5.338E+005 days)
    Half-Life from Model Lake : 1.398E+008  hours   (5.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000818        4.63         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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