ChemSpider 2D Image | Rispenzepine | C19H20N4O2

Rispenzepine

  • Molecular FormulaC19H20N4O2
  • Average mass336.388 Da
  • Monoisotopic mass336.158630 Da
  • ChemSpider ID114683

More details:

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

(±)-11-((1-methylpiperidin-3-yl)carbonyl)-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one
11-(N-Methylnipecotyl)-6,11-dihydro-5H-pyrido(2,3-b)-1,5-benzodiazepin-5-one
11-[(1-Methyl-3-piperidinyl)carbonyl]-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-on [German] [ACD/IUPAC Name]
11-[(1-Methyl-3-piperidinyl)carbonyl]-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one [ACD/IUPAC Name]
11-[(1-Méthyl-3-pipéridinyl)carbonyl]-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-Pyrido[2,3-b][1,5]benzodiazepin-5-one, 6,11-dihydro-11-[(1-methyl-3-piperidinyl)carbonyl]- [ACD/Index Name]
96449-05-7 [RN]
Rispenzepine [INN]
(- )-6.11-Dihydro-11-(1-methylnipecotoyl)-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one
11-(1-methylpiperidine-3-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
More...

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

6521 [DBID]
UNII:W99LLM73R7 [DBID]
W99LLM73R7 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 28.89
Polar Surface Area: 66 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 265.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  4.916
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8286.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.4387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8784  (months      )
   Biowin4 (Primary Survey Model) :   3.4665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9216
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  4.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5629 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8353
      Log Koc:  3.922 

 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 = 1.168 (BCF = 14.74)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+013  hours   (1.289E+012 days)
    Half-Life from Model Lake : 3.376E+014  hours   (1.407E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.19e-007       2            1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement