ChemSpider 2D Image | Methyl (10R,11S,12E)-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.0~1,10~.0~2,7~.0~14,18~]nonadeca-2,4,6,8-tetraene-10-carboxylate | C21H22N2O3

Methyl (10R,11S,12E)-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadeca-2,4,6,8-tetraene-10-carboxylate

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID4947620
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(10R,11S,12E)-12-Éthylidène-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadéca-2,4,6,8-tétraène-10-carboxylate de méthyle [French] [ACD/IUPAC Name]
3,12b-Ethano-2,6-methanoazocino[5,4-c]quinoline-6a(4H)-carboxylic acid, 5-ethylidene-1,2,5,6-tetrahydro-1-oxo-, methyl ester, (5E,6S,6aR)- [ACD/Index Name]
Methyl (10R,11S,12E)-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadeca-2,4,6,8-tetraene-10-carboxylate [ACD/IUPAC Name]
Methyl-(10R,11S,12E)-12-ethyliden-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadeca-2,4,6,8-tetraen-10-carboxylat [German] [ACD/IUPAC Name]
1,17-Cyclo-1,2(1H,2H)-secoakuammilan-16-carboxylic acid, 1,17-didehydro-2-oxo-, methyl ester, (16R)-
93772-08-8 [RN]
Rhazimine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 179.90
ACD/KOC (pH 5.5): 1395.73
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.39
ACD/KOC (pH 7.4): 1523.62
Polar Surface Area: 59 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 253.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  185.3
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.79 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 :   6.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1886
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8635  (months      )
   Biowin4 (Primary Survey Model) :   2.9540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1034
 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):  5.89E-005 Pa (4.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0509 
       Octanol/air (Koa) model:  0.902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2620 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.466E+004
      Log Koc:  4.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.077E-008  L/mol-sec
  Kb Half-Life at pH 8: 1.058E+006  years  
  Kb Half-Life at pH 7: 1.058E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.581 (BCF = 38.08)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+008  hours   (7.511E+006 days)
    Half-Life from Model Lake : 1.966E+009  hours   (8.194E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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         0.467        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.25            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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