ChemSpider 2D Image | (1alpha,6beta,10alpha,13alpha,14alpha,16beta,17xi)-20-Ethyl-16-methoxy-4-methylaconit-2-ene-1,6,7,8,14-pentol | C22H33NO6

(1α,6β,10α,13α,14α,16β,17ξ)-20-Ethyl-16-methoxy-4-methylaconit-2-ene-1,6,7,8,14-pentol

  • Molecular FormulaC22H33NO6
  • Average mass407.500 Da
  • Monoisotopic mass407.230774 Da
  • ChemSpider ID144074
  • defined stereocentres - 10 of 13 defined stereocentres


More details:






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

(1α,6β,10α,13α,14α,16β,17ξ)-20-Ethyl-16-methoxy-4-methylaconit-2-en-1,6,7,8,14-pentol [German] [ACD/IUPAC Name]
(1α,6β,10α,13α,14α,16β,17ξ)-20-Ethyl-16-methoxy-4-methylaconit-2-ene-1,6,7,8,14-pentol [ACD/IUPAC Name]
(1α,6β,10α,13α,14α,16β,17ξ)-20-Éthyl-16-méthoxy-4-méthylaconit-2-ène-1,6,7,8,14-pentol [French] [ACD/IUPAC Name]
Aconit-2-ene-1,6,7,8,14-pentol, 20-ethyl-16-methoxy-4-methyl-, (1α,6β,10α,13α,14α,16β,17ξ)- [ACD/Index Name]
132160-37-3 [RN]
2(3)-Dehydro-6-demethyl-18-demethoxydelcosine
Aconitane-1,6,7,8,14-pentol, 2,3-didehydro-20-ethyl-16-methoxy-4-methyl-, (1α,6β,14α,16β)-
Glabredelphinine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 603.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -1.52
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): 15.95
Polar Surface Area: 114 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 276.8±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  6.189e+005
       log Kow used: -1.57 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.073E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -14.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2586
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7366  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4045
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7994
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 13.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  5.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0849 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312
      Log Koc:  2.494 

 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: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.993E+013  hours   (1.664E+012 days)
    Half-Life from Model Lake : 4.356E+014  hours   (1.815E+013 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       0.00032         1.16         1000       
   Water     54              4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.5e+003 hr




                    

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