ChemSpider 2D Image | (1alpha,4beta,5xi,9xi,10alpha,16beta,17xi)-20-Ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,8,14-triol | C23H37NO5

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

  • Molecular FormulaC23H37NO5
  • Average mass407.544 Da
  • Monoisotopic mass407.267181 Da
  • ChemSpider ID2341145

  • defined stereocentres - 6 of 12 defined stereocentres

More details:

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

(1α,4β,5ξ,9ξ,10α,16β,17ξ)-20-Ethyl-16-methoxy-4-(methoxymethyl)aconitan-1,8,14-triol [German] [ACD/IUPAC Name]
(1α,4β,5ξ,9ξ,10α,16β,17ξ)-20-Ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,8,14-triol [ACD/IUPAC Name]
(1α,4β,5ξ,9ξ,10α,16β,17ξ)-20-Éthyl-16-méthoxy-4-(méthoxyméthyl)aconitane-1,8,14-triol [French] [ACD/IUPAC Name]
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1α,4β,5ξ,9ξ,10α,16β,17ξ)- [ACD/Index Name]
7633-68-3 [RN]
Isotalatizidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 292.9±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 82 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 310.6±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.83E-011 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):  1.487e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46241 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5808
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0422
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 14.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  42.6 
   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 = 117.0521 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 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    :  23.38
      Log Koc:  1.369 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+012  hours   (1.669E+011 days)
    Half-Life from Model Lake : 4.371E+013  hours   (1.821E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000112        2.19         1000       
   Water     52.4            4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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