ChemSpider 2D Image | Pirenzepine | C19H21N5O2

Pirenzepine

  • Molecular FormulaC19H21N5O2
  • Average mass351.402 Da
  • Monoisotopic mass351.169525 Da
  • ChemSpider ID4682

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

11-[(4-Methyl-1-piperazinyl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
11-[(4-Methyl-1-piperazinyl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
11-[(4-Methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
11-[2-(4-Méthyl-1-pipérazinyl)acétyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
249-228-4 [EINECS]
28797-61-7 [RN]
3476
3G0285N20N
6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((4-methyl-1-piperazinyl)acetyl)-
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0628987 [DBID]
C07508 [DBID]
DivK1c_000127 [DBID]
KBio1_000127 [DBID]
KBio2_001858 [DBID]
KBio2_004426 [DBID]
KBio2_006994 [DBID]
KBio3_002445 [DBID]
KBioGR_000794 [DBID]
KBioSS_001858 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.33
Polar Surface Area: 69 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 276.5±3.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.78E-010 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):  17.17
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8194e+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 :   1.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.359E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -17.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4355
   Biowin2 (Non-Linear Model)     :   0.0640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0969
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0100
 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):  6.37E-008 Pa (4.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.1 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0669 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6399
      Log Koc:  3.806 

 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 = 0.597 (BCF = 3.956)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+015  hours   (2.345E+014 days)
    Half-Life from Model Lake :  6.14E+016  hours   (2.558E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.48e-009       1.32         1000       
   Water     32.5            4.32e+003    1000       
   Soil      67.4            8.64e+003    1000       
   Sediment  0.0958          3.89e+004    0          
     Persistence Time: 2.32e+003 hr




                    

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