ChemSpider 2D Image | (+)-Vincadifformine | C21H26N2O2

(+)-Vincadifformine

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID710157
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-Vincadifformine
2,3-Didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester [ACD/Index Name]
Methyl 2,3-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-2,3-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]
15539-10-3 [RN]
18374-17-9 [RN]
Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester, (1)-
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142834
vincadifformine [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 474.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 33.14
Polar Surface Area: 42 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 271.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  64.58
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0463
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7775  (months      )
   Biowin4 (Primary Survey Model) :   2.8851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2087
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  7.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6793 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.946E+004
      Log Koc:  4.289 

 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  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.059 (BCF = 114.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+008  hours   (1.471E+007 days)
    Half-Life from Model Lake : 3.853E+009  hours   (1.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       2.5e-005        1.94         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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