ChemSpider 2D Image | ACONINE | C25H41NO9

ACONINE

  • Molecular FormulaC25H41NO9
  • Average mass499.594 Da
  • Monoisotopic mass499.278137 Da
  • ChemSpider ID10202348

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1a,3a,6a,14a,15a,16b)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol
(1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-3,8,13,14,15-pentol [German] [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β)-20-Éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitane-3,8,13,14,15-pentol [French] [ACD/IUPAC Name]
509-20-6 [RN]
5-21-06-00310 [Beilstein]
ACONINE
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,15α,16β)- [ACD/Index Name]
Aconitysat
[509-20-6] [RN]
More...

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

60864 [DBID]
BRN 0060864 [DBID]
  • Miscellaneous

    • Chemical Class:

      A diterpene alkaloid with formula C<smallsub>25</smallsub>H<smallsub>41</smallsub>NO<smallsub>9</smallsub> that is isolated from several <ital>Aconitum</ital> species. ChEBI CHEBI:132639

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

Density: 1.4±0.1 g/cm3
Boiling Point: 626.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.63
Polar Surface Area: 141 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 351.0±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) =  -3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-016  (Modified Grain method)
    MP  (exp database):  132 deg C
    Subcooled liquid VP: 8.67E-015 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):  1e+006
       log Kow used: -3.33 (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 :   5.40E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.819E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.33  (KowWin est)
  Log Kaw used:  -20.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3445
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5746  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1977
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4784
 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):  1.16E-012 Pa (8.67E-015 mm Hg)
  Log Koa (Koawin est  ): 17.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+006 
       Octanol/air (Koa) model:  5.2E+004 
   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 = 224.1313 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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: -3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+019  hours   (1.01E+018 days)
    Half-Life from Model Lake : 2.644E+020  hours   (1.102E+019 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       2.89e-009       1.15         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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