ChemSpider 2D Image | AFDX384 | C27H38N6O2

AFDX384

  • Molecular FormulaC27H38N6O2
  • Average mass478.630 Da
  • Monoisotopic mass478.305634 Da
  • ChemSpider ID106608

More details:

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

118290-26-9 [RN]
118290-27-0 [RN]
11H-Pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide, N-[2-[2-[(dipropylamino)methyl]-1-piperidinyl]ethyl]-5,6-dihydro-6-oxo- [ACD/Index Name]
AF-DX 384
AFDX384
N-(2-{2-[(Dipropylamino)methyl]-1-piperidinyl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepin-11-carboxamid [German] [ACD/IUPAC Name]
N-(2-{2-[(Dipropylamino)methyl]-1-piperidinyl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide [ACD/IUPAC Name]
N-(2-{2-[(Dipropylamino)méthyl]-1-pipéridinyl}éthyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazépine-11-carboxamide [French] [ACD/IUPAC Name]
N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
N-(2-{2-[(Dipropylamino)methyl]piperidin-1-yl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1345
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 1345
      Acetylcholine Muscarinic Receptors Tocris Bioscience 1345
      M2 Receptors Tocris Bioscience 1345
      Potent M2/M4 antagonist Tocris Bioscience 1345
      Potent M2/M4 selective antagonist (pKi values are 8.22, 8.00, 7.51, 7.18 and 6.27 at human M2, M4, M1, M3 and M5 receptors respectively). Tocris Bioscience 1345

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.8±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 137.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 81 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 418.1±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-016  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.002306
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.916 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -21.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1647
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3263
 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):  2.96E-011 Pa (2.22E-013 mm Hg)
  Log Koa (Koawin est  ): 27.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+005 
       Octanol/air (Koa) model:  2.75E+014 
   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 = 237.8487 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  9.047E+005
      Log Koc:  5.956 

 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 = 3.374 (BCF = 2367)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+020  hours   (1.253E+019 days)
    Half-Life from Model Lake :  3.28E+021  hours   (1.367E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       5.23e-011       1.08         1000       
   Water     2.37            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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