ChemSpider 2D Image | (19E)-17-Hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methylsarpagan-4-ium | C23H29N2O4

(19E)-17-Hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methylsarpagan-4-ium

  • Molecular FormulaC23H29N2O4
  • Average mass397.487 Da
  • Monoisotopic mass397.212189 Da
  • ChemSpider ID4945150

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(19E)-17-Hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methylsarpagan-4-ium [ACD/IUPAC Name]
(19E)-17-Hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methylsarpagan-4-ium [German] [ACD/IUPAC Name]
(19E)-17-Hydroxy-11-méthoxy-16-(méthoxycarbonyl)-4-méthylsarpagan-4-ium [French] [ACD/IUPAC Name]
Sarpagan-4-ium, 17-hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methyl- [ACD/Index Name]
11-Methoxymacusine A
17-Hydroxy-11-methoxy-16(R)-(methoxycarbonyl)-4-methylsarpaganium
87340-28-1 [RN]
Sarpaganium, 17-hydroxy-11-methoxy-16-(methoxycarbonyl)-4-methyl-, (16R)-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.62
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.62
Polar Surface Area: 72 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-019  (Modified Grain method)
    Subcooled liquid VP: 3.4E-016 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):  9039
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -23.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8939
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3552
 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):  4.53E-014 Pa (3.4E-016 mm Hg)
  Log Koa (Koawin est  ): 22.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+007 
       Octanol/air (Koa) model:  8.69E+009 
   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 = 357.1794 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.561 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.166E+004
      Log Koc:  4.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.077E-008  L/mol-sec
  Kb Half-Life at pH 8: 1.058E+006  years  
  Kb Half-Life at pH 7: 1.058E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.722E+021  hours   (2.384E+020 days)
    Half-Life from Model Lake : 6.242E+022  hours   (2.601E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.67e-008       0.338        1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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