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] [RN]
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]
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    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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