ChemSpider 2D Image | megalanthonine | C15H27NO5

megalanthonine

  • Molecular FormulaC15H27NO5
  • Average mass301.379 Da
  • Monoisotopic mass301.188934 Da
  • ChemSpider ID8789613

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S)-2,3-Dihydroxy-2-isopropylbutanoate de [(1S,7R,7aR)-7-hydroxyhexahydro-1H-pyrrolizin-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,7R,7aR)-7-Hydroxyhexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-isopropylbutanoate [ACD/IUPAC Name]
[(1S,7R,7aR)-7-Hydroxyhexahydro-1H-pyrrolizin-1-yl]methyl-(2S,3S)-2,3-dihydroxy-2-isopropylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1S,7R,7aR)-hexahydro-7-hydroxy-1H-pyrrolizin-1-yl]methyl ester, (2S,3S)- [ACD/Index Name]
megalanthonine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506349/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 230.3±24.0 °C
Index of Refraction: 1.550
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 243.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-008 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):  1.722e+004
       log Kow used: 1.00 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -8.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.7499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5299
   Biowin6 (MITI Non-Linear Model):   0.2116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0418
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 9.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.0742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4835 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.69
      Log Koc:  1.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.091E-007  L/mol-sec
  Kb Half-Life at pH 8: 3.097E+004  years  
  Kb Half-Life at pH 7: 3.097E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+007  hours   (7.07E+005 days)
    Half-Life from Model Lake : 1.851E+008  hours   (7.713E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.033           3.31         1000       
   Water     41.6            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 967 hr

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