ChemSpider 2D Image | Pachysiphine | C21H24N2O3

Pachysiphine

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID10202322

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5α,6β,7β,12β,19α)-2,3-Didéhydro-6,7-époxyaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 2,3-didehydro-6,7-epoxy-, methyl ester, (5α,6β,7β,12β,19α)- [ACD/Index Name]
Methyl (5α,6β,7β,12β,19α)-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(5α,6β,7β,12β,19α)-2,3-didehydro-6,7-epoxyaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]
Pachysiphine
2447-58-7 [RN]
72058-36-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.8±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 11.64
ACD/KOC (pH 7.4): 103.61
Polar Surface Area: 54 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 259.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-007 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):  1048
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4003
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8552  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1009
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1470
 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):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5694 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3193
      Log Koc:  3.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.369E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.605  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.891 (BCF = 7.784)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+011  hours   (1.221E+010 days)
    Half-Life from Model Lake : 3.198E+012  hours   (1.332E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       3.8e-008        1.97         1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement