ChemSpider 2D Image | (1alpha,5xi,6alpha,7beta,9xi,10alpha,14alpha,16beta,17xi)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol | C25H41NO7

(1α,5ξ,6α,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID8180370

  • defined stereocentres - 9 of 13 defined stereocentres

More details:

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

(1α,5ξ,6α,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitan-1,7,8-triol [German] [ACD/IUPAC Name]
(1α,5ξ,6α,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol [ACD/IUPAC Name]
(1α,5ξ,6α,7β,9ξ,10α,14α,16β,17ξ)-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,5ξ,6α,7β,9ξ,10α,14α,16β,17ξ)- [ACD/Index Name]

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

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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