ChemSpider 2D Image | Delsoline | C25H41NO7

Delsoline

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID390330
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

(1α,6β,14α,16β)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitan-1,7,8-triol [German] [ACD/IUPAC Name]
(1α,6β,14α,16β)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol [ACD/IUPAC Name]
(1α,6β,14α,16β)-20-Éthyl-6,14,16-triméthoxy-4-(méthoxyméthyl)aconitane-1,7,8-triol [French] [ACD/IUPAC Name]
Aconitane-1,7,8-triol, 20-ethyl-6,14,16-trimethoxy-4-(methoxymethyl)-, (1α,6β,14α,16β)- [ACD/Index Name]
Delsoline
[509-18-2] [RN]
Belsoline
MFCD00274545
UNII-8NCS5NCP4W

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

C08678 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±6.0 kJ/mol
    Flash Point: 302.1±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 120.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.55
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.18
    ACD/KOC (pH 7.4): 58.54
    Polar Surface Area: 101 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 355.3±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) =  -1.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.34E-014  (Modified Grain method)
        MP  (exp database):  214 deg C
        Subcooled liquid VP: 2.41E-012 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):  1.575e+005
           log Kow used: -1.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.04E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.141E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.32  (KowWin est)
      Log Kaw used:  -17.782  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.462
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.6468
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.1878  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.3618  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0148
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.0628
     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):  3.21E-010 Pa (2.41E-012 mm Hg)
      Log Koa (Koawin est  ): 16.462
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.34E+003 
           Octanol/air (Koa) model:  7.11E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 187.4535 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.685 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -1.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.134E+016  hours   (1.306E+015 days)
        Half-Life from Model Lake : 3.419E+017  hours   (1.424E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.46e-007       1.37         1000       
       Water     53.9            4.32e+003    1000       
       Soil      46              8.64e+003    1000       
       Sediment  0.106           3.89e+004    0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

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