ChemSpider 2D Image | r-mirtazapine | C17H19N3

r-mirtazapine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID2342167

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Mirtazapine
(14bR)-2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin [German] [ACD/IUPAC Name]
(14bR)-2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine [ACD/IUPAC Name]
(14bR)-2-Méthyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazépine [French] [ACD/IUPAC Name]
(R)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine
(R)-1,2,3,4,10,14b-hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
(R)-mirtazapine
262-735-5 [EINECS]
61364-37-2 [RN]
Pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0UF1VD57JD [DBID]
NCGC00025346-01 [DBID]
Tocris-2018 [DBID]
UNII:0UF1VD57JD [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.3±28.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 80.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.97
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 28.14
    ACD/KOC (pH 7.4): 255.26
    Polar Surface Area: 19 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 216.6±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-005 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):  39.32
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1108
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8141  (months      )
   Biowin4 (Primary Survey Model) :   2.8016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2288
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8689
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1543 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.821E+004
      Log Koc:  4.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.636 (BCF = 43.3)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.998E+008  hours   (3.749E+007 days)
    Half-Life from Model Lake : 9.816E+009  hours   (4.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       5.59e-006       1.58         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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