ChemSpider 2D Image | simplakidine A | C24H37NO6

simplakidine A

  • Molecular FormulaC24H37NO6
  • Average mass435.554 Da
  • Monoisotopic mass435.262085 Da
  • ChemSpider ID9904500

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-[(1S)-1-{(2R,3R,5R)-5-[(2R,3R)-4-Carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyltetrahydro-2-furanyl}propyl]-1-methyl-3-pyridiniumcarboxylat [German] [ACD/IUPAC Name]
4-[(1S)-1-{(2R,3R,5R)-5-[(2R,3R)-4-Carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyltetrahydro-2-furanyl}propyl]-1-methyl-3-pyridiniumcarboxylate [ACD/IUPAC Name]
4-[(1S)-1-{(2R,3R,5R)-5-[(2R,3R)-4-Carboxy-2-éthyl-3-hydroxybutyl]-3-éthyl-5-méthyltétrahydro-2-furanyl}propyl]-1-méthyl-3-pyridiniumcarboxylate [French] [ACD/IUPAC Name]
Pyridinium, 3-carboxy-4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyltetrahydro-5-methyl-2-furanyl]propyl]-1-methyl-, inner salt [ACD/Index Name]
simplakidine A

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: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.37
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.63
Polar Surface Area: 111 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-015  (Modified Grain method)
    Subcooled liquid VP: 7.37E-013 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):  0.3975
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.321 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -17.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4714
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1787
 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):  9.83E-011 Pa (7.37E-013 mm Hg)
  Log Koa (Koawin est  ): 22.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+004 
       Octanol/air (Koa) model:  1.08E+010 
   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 =  44.1077 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 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    :  6644
      Log Koc:  3.822 

 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: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.921E+016  hours   (1.634E+015 days)
    Half-Life from Model Lake : 4.277E+017  hours   (1.782E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       4.12e-007       5.82         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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