ChemSpider 2D Image | (1alpha,14alpha,16beta)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol | C23H37NO4

(1α,14α,16β)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID17465163
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(1α,14α,16β)-20-Ethyl-14,16-dimethoxy-4-methylaconitan-1,8-diol [German] [ACD/IUPAC Name]
(1α,14α,16β)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol [ACD/IUPAC Name]
(1α,14α,16β)-20-Éthyl-14,16-diméthoxy-4-méthylaconitane-1,8-diol [French] [ACD/IUPAC Name]
Aconitane-1,8-diol, 20-ethyl-14,16-dimethoxy-4-methyl-, (1α,14α,16β)- [ACD/Index Name]
1267639-28-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±6.0 kJ/mol
    Flash Point: 268.3±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 106.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -1.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.28
    Polar Surface Area: 62 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 313.4±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) =  1.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  455.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
        Subcooled liquid VP: 1.54E-009 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):  1048
           log Kow used: 1.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1828.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.06E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.352E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.79  (KowWin est)
      Log Kaw used:  -12.482  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.272
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.7319
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5854  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6445  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1108
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2805
     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):  2.05E-007 Pa (1.54E-009 mm Hg)
      Log Koa (Koawin est  ): 14.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  14.6 
           Octanol/air (Koa) model:  45.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 114.9555 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.117 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.33
          Log Koc:  1.091 
    
     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 = 0.676 (BCF = 4.739)
           log Kow used: 1.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.437E+011  hours   (5.989E+009 days)
        Half-Life from Model Lake : 1.568E+012  hours   (6.534E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.09  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.00  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       3.21e-005       2.23         1000       
       Water     29.3            4.32e+003    1000       
       Soil      70.6            8.64e+003    1000       
       Sediment  0.095           3.89e+004    0          
         Persistence Time: 2.52e+003 hr
    
    
    
    
                        

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