ChemSpider 2D Image | tarazepide | C28H24N4O2

tarazepide

  • Molecular FormulaC28H24N4O2
  • Average mass448.516 Da
  • Monoisotopic mass448.189911 Da
  • ChemSpider ID8519100

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-N-((S)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-5,6-dihydro-4H-pyrrolo(3,2,1-ij)quinoline-2-carboxamide
(-)-N-[(S)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxamide
141374-81-4 [RN]
4H-Pyrrolo[3,2,1-ij]quinoline-2-carboxamide, N-[(3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-5,6-dihydro- [ACD/Index Name]
N-[(3S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
N-[(3S)-1-Méthyl-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
N-[(3S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxamide [ACD/IUPAC Name]
RK2972YZ2U
tarazepide [INN]
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7008 [DBID]
D02710 [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: 788.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.4±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.57
ACD/KOC (pH 5.5): 2278.25
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.07
ACD/KOC (pH 7.4): 2281.56
Polar Surface Area: 67 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 336.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 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):  0.01596
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1371
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0467  (months      )
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7240
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9383 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 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    :  2.635E+006
      Log Koc:  6.421 

 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 = 2.789 (BCF = 615)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.36E+009  hours   (1.4E+008 days)
    Half-Life from Model Lake : 3.666E+010  hours   (1.527E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.106           6.27         1000       
   Water     10.5            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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