ChemSpider 2D Image | Desmethylolanzapine | C16H18N4S

Desmethylolanzapine

  • Molecular FormulaC16H18N4S
  • Average mass298.406 Da
  • Monoisotopic mass298.125214 Da
  • ChemSpider ID13394133

More details:

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

N-Demethylolanzapine
10H-Thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(1-piperazinyl)- [ACD/Index Name]
161696-76-0 [RN]
2-Methyl-4-(1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepin [German] [ACD/IUPAC Name]
2-Methyl-4-(1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine [ACD/IUPAC Name]
2-Méthyl-4-(1-pipérazinyl)-10H-thiéno[2,3-b][1,5]benzodiazépine [French] [ACD/IUPAC Name]
2-methyl-4-(piperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0³,?]tetradeca-1(14),3(7),5,8,10,12-hexaene
Desmethylolanzapine
N-Demethyl Olanzapine
More...

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

C1053I7P65 [DBID]
UNII:C1053I7P65 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.7±31.5 °C
    Index of Refraction: 1.743
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.89
    ACD/KOC (pH 7.4): 22.36
    Polar Surface Area: 68 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 214.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-009  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  97.61
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5802
   Biowin2 (Non-Linear Model)     :   0.1902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1386
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5934
 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):  5.33E-005 Pa (4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0562 
       Octanol/air (Koa) model:  393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.8721 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.709 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096E+004
      Log Koc:  4.707 

 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 = 1.110 (BCF = 12.87)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.957E+011  hours   (1.232E+010 days)
    Half-Life from Model Lake : 3.226E+012  hours   (1.344E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.12e-007       0.69         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement