ChemSpider 2D Image | 2-Methyl-4-(1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepine | C16H18N4S

2-Methyl-4-(1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepine

  • Molecular FormulaC16H18N4S
  • Average mass298.406 Da
  • Monoisotopic mass298.125214 Da
  • ChemSpider ID8123818

More details:

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

2-Methyl-4-(1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepin [German] [ACD/IUPAC Name]
2-Methyl-4-(1-piperazinyl)-5H-thieno[2,3-b][1,5]benzodiazepine [ACD/IUPAC Name]
2-Méthyl-4-(1-pipérazinyl)-5H-thiéno[2,3-b][1,5]benzodiazépine [French] [ACD/IUPAC Name]
5H-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-THIENOL[2,3-B][1,5]BENZODIAZEPINE
2-methyl-4-piperazin-1-yl-5H-thieno[3,2-c][1,5]benzodiazepine
605-264-6 [EINECS]
N-Demethyl Olanzapine
N-DESMETHYLOLANZAPINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±28.7 °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: 1.46
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-009  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  2469
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0482e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3203
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.0641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2665
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3542
 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):  6.68E-005 Pa (5.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.619 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9672 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.845 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.829E+004
      Log Koc:  4.583 

 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 = 0.845 (BCF = 7.002)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+009  hours   (4.805E+007 days)
    Half-Life from Model Lake : 1.258E+010  hours   (5.242E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.03e-005       0.69         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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