ChemSpider 2D Image | (S)-aptazapine | C16H19N3

(S)-aptazapine

  • Molecular FormulaC16H19N3
  • Average mass253.342 Da
  • Monoisotopic mass253.157898 Da
  • ChemSpider ID21234584

More details:

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

(S)-aptazapine
2H,10H-Pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine, 1,3,4,14b-tetrahydro-2-methyl- [ACD/Index Name]
2-Methyl-1,3,4,14b-tetrahydro-2H,10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepin [German] [ACD/IUPAC Name]
2-Methyl-1,3,4,14b-tetrahydro-2H,10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine [ACD/IUPAC Name]
2-Méthyl-1,3,4,14b-tétrahydro-2H,10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazépine [French] [ACD/IUPAC Name]
81729-73-9 [RN]
71576-40-4 [RN]
Aptazapine [INN] [Wiki]
APTAZAPINE, (S)-
UNII-240J927J1R

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

FT92B90306 [DBID]
UNII:FT92B90306 [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: 432.6±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: 215.4±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 24.87
ACD/KOC (pH 7.4): 244.90
Polar Surface Area: 11 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 207.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  140.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1881.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1297  (months      )
   Biowin4 (Primary Survey Model) :   2.9062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1596
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3955
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.0671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.4425 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.884 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.529E+004
      Log Koc:  4.185 

 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 = 1.199 (BCF = 15.82)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+007  hours   (1.471E+006 days)
    Half-Life from Model Lake : 3.851E+008  hours   (1.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000156        0.796        1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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