ChemSpider 2D Image | Nardosinone | C15H22O3

Nardosinone

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID147074
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3aR,9R,9aR,9bS)-1,1,9,9a-Tetramethyl-1,3a,4,7,8,9,9a,9b-octahydro-5H-naphtho[2,1-c][1,2]dioxol-5-on [German] [ACD/IUPAC Name]
(3aR,9R,9aR,9bS)-1,1,9,9a-Tetramethyl-1,3a,4,7,8,9,9a,9b-octahydro-5H-naphtho[2,1-c][1,2]dioxol-5-one [ACD/IUPAC Name]
(3aR,9R,9aR,9bS)-1,1,9,9a-Tétraméthyl-1,3a,4,7,8,9,9a,9b-octahydro-5H-naphto[2,1-c][1,2]dioxol-5-one [French] [ACD/IUPAC Name]
23720-80-1 [RN]
5H-Naphtho[2,1-c][1,2]dioxol-5-one, 1,3a,4,7,8,9,9a,9b-octahydro-1,1,9,9a-tetramethyl-, (3aR,9R,9aR,9bS)- [ACD/Index Name]
Nardosinone [Wiki]
(3AR,9R,9AR,9BS)-1,1,9,9A-TETRAMETHYL-1H,3AH,4H,5H,7H,8H,9H,9AH,9BH-NAPHTHO[2,1-C][1,2]DIOXOL-5-ONE
(3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
(3AR,9R,9AR,9BS)-1,1,9,9A-TETRAMETHYL-3AH,4H,7H,8H,9H,9BH-NAPHTHO[2,1-C][1,2]DIOXOL-5-ONE
[23720-80-1] [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: 330.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 142.0±25.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.78
    ACD/KOC (pH 5.5): 1407.83
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.78
    ACD/KOC (pH 7.4): 1407.83
    Polar Surface Area: 36 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 38.0±5.0 dyne/cm
    Molar Volume: 225.0±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) =  4.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  329.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  108.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
        Subcooled liquid VP: 0.000792 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):  3.893
           log Kow used: 4.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0257 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Peroxy Acids
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.57E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.007E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.43  (KowWin est)
      Log Kaw used:  -4.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.623
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2673
       Biowin2 (Non-Linear Model)     :   0.0116
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1992  (months      )
       Biowin4 (Primary Survey Model) :   3.1575  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3247
       Biowin6 (MITI Non-Linear Model):   0.0665
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8578
     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):  0.106 Pa (0.000792 mm Hg)
      Log Koa (Koawin est  ): 8.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.84E-005 
           Octanol/air (Koa) model:  0.000103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00103 
           Mackay model           :  0.00227 
           Octanol/air (Koa) model:  0.00818 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  93.5040 E-12 cm3/molecule-sec
          Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.373 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): 0.00165 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6709
          Log Koc:  3.827 
    
     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 = 2.710 (BCF = 512.6)
           log Kow used: 4.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      591.7  hours   (24.65 days)
        Half-Life from Model Lake :       6587  hours   (274.5 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.33  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    51.79  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0645          2.47         1000       
       Water     12.1            1.44e+003    1000       
       Soil      77.7            2.88e+003    1000       
       Sediment  10.1            1.3e+004     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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