ChemSpider 2D Image | AQ-RA 741 | C27H37N5O2

AQ-RA 741

  • Molecular FormulaC27H37N5O2
  • Average mass463.615 Da
  • Monoisotopic mass463.294739 Da
  • ChemSpider ID115051

More details:

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

11-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
11-({4-[4-(Diethylamino)butyl]-1-piperidinyl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
11-({4-[4-(Diethylamino)butyl]piperidin-1-yl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
11-(2-{4-[4-(Diéthylamino)butyl]-1-pipéridinyl}acétyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
123548-16-3 [RN]
2-(2-{4-[4-(diethylamino)butyl]piperidin-1-yl}acetyl)-2,4,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[2-[4-[4-(diethylamino)butyl]-1-piperidinyl]acetyl]-5,11-dihydro- [ACD/Index Name]
AQ-RA 741
[123548-16-3] [RN]
11-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2292
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 2292
      Acetylcholine Muscarinic Receptors Tocris Bioscience 2292
      High affinity, selective muscarinic M2 receptor antagonist (pKi values are 8.3, 7.7 and 6.82 for M2, M1 and M3 receptors, respectively). Displays cardioselectivity in vivo, over intestinal, tracheal a nd bladder muscarinic receptors; inhibits vagally and agonist-induced bradycardia. Tocris Bioscience 2292
      High affinity, selective muscarinic M2 receptor antagonist (pKi values are 8.3, 7.7 and 6.82 for M2, M1 and M3 receptors, respectively). Displays cardioselectivity in vivo, over intestinal, tracheal and bladder muscarinic receptors; inhibits vagally and agonist-induced bradycardia. Tocris Bioscience 2292
      M2 Receptors Tocris Bioscience 2292
      Selective, high affinity M2 antagonist Tocris Bioscience 2292

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.99
Polar Surface Area: 69 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 409.3±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.49E-012 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):  0.001761
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -16.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3820
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3424  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1214
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8941
 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):  3.32E-010 Pa (2.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+003 
       Octanol/air (Koa) model:  1.11E+009 
   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 = 211.5003 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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    :  8.258E+005
      Log Koc:  5.917 

 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 = 3.566 (BCF = 3680)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.706E+014  hours   (2.794E+013 days)
    Half-Life from Model Lake : 7.315E+015  hours   (3.048E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       1.68e-006       1.21         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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