ChemSpider 2D Image | 2-(Nitrooxy)ethyl (3alpha,16alpha)-eburnamenine-14-carboxylate | C22H25N3O5

2-(Nitrooxy)ethyl (3α,16α)-eburnamenine-14-carboxylate

  • Molecular FormulaC22H25N3O5
  • Average mass411.451 Da
  • Monoisotopic mass411.179413 Da
  • ChemSpider ID144029
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3α,16α)-Eburnamenine-14-carboxylate de 2-(nitrooxy)éthyle [French] [ACD/IUPAC Name]
2-(Nitrooxy)ethyl (3α,16α)-eburnamenine-14-carboxylate [ACD/IUPAC Name]
2-(Nitrooxy)ethyl-(3α,16α)-eburnamenin-14-carboxylat [German] [ACD/IUPAC Name]
Eburnamenine-14-carboxylic acid, 2-(nitrooxy)ethyl ester, (3α,16α)- [ACD/Index Name]
11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H-3a,9b-diaza-benzo[cd]fluoranthene-10-carboxylic acid 2-nitrooxy-ethyl ester
128759-76-2 [RN]
2-(nitrooxy)ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
2-(Nitrooxy)ethyl apovincaminate
Eburnamenine-14 carboxylic acid (2-nitroxyethyl)ester
Noetapov

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

VA 045 [DBID]
VA-045 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.8±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 56.39
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 716.85
ACD/KOC (pH 7.4): 2745.07
Polar Surface Area: 90 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 285.6±7.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  6.483
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6026 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 :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.111E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1314
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7084  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4935
 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):  7E-006 Pa (5.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  35.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4780 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.900002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.563 Min
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.717E+004
      Log Koc:  4.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.556 (BCF = 359.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.095E+008  hours   (1.706E+007 days)
    Half-Life from Model Lake : 4.468E+009  hours   (1.861E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00011         0.262        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.05e+003 hr




                    

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