ChemSpider 2D Image | LY262691 | C22H18BrN3O2

LY262691

  • Molecular FormulaC22H18BrN3O2
  • Average mass436.301 Da
  • Monoisotopic mass435.058228 Da
  • ChemSpider ID2081567

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-N-(4-Bromophenyl)-3-oxo-4,5-diphenyl-1-pyrazolidinecarboxamide [ACD/IUPAC Name]
(4S,5R)-N-(4-Bromophényl)-3-oxo-4,5-diphényl-1-pyrazolidinecarboxamide [French] [ACD/IUPAC Name]
(4S,5R)-N-(4-Bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
(4S,5R)-N-(4-Bromphenyl)-3-oxo-4,5-diphenyl-1-pyrazolidincarboxamid [German] [ACD/IUPAC Name]
147523-65-7 [RN]
1-Pyrazolidinecarboxamide, N-(4-bromophenyl)-3-oxo-4,5-diphenyl-, (4S,5R)- [ACD/Index Name]
LY262691
(4S,5R)-3-Oxo-4,5-diphenyl-pyrazolidine-1-carboxylic acid (4-bromo-phenyl)-amide
[147523-65-7] [RN]
138932-35-1 [RN]
More...

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

470GWP2CA0 [DBID]
LY 288513 [DBID]
LY-262691 [DBID]
Maybridge4_000682 [DBID]
UNII:470GWP2CA0 [DBID]
UNII-470GWP2CA0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Eli Lilly and Company Tocris Bioscience 1524

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1524
      Cholecystokinin (CCK) Receptors Tocris Bioscience 1524
      Peptide Receptors Tocris Bioscience 1524
      Selective CCK2 antagonist Tocris Bioscience 1524
      Selective CCK2 receptor antagonist (IC50 values are 16 and > 30,000 nM for CCK2 and CCK1 respectively). Displays anxiolytic and antipsychotic properties in vivo. Tocris Bioscience 1524

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1068.15
ACD/KOC (pH 5.5): 5122.60
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1066.70
ACD/KOC (pH 7.4): 5115.67
Polar Surface Area: 61 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 295.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-011 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):  0.5289
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7403
   Biowin2 (Non-Linear Model)     :   0.3341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0682  (months      )
   Biowin4 (Primary Survey Model) :   3.0060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6965
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1119
 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):  1.52E-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 19.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  1.21E+007 
   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 =  48.9769 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 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    :  1.724E+005
      Log Koc:  5.237 

 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 = 2.488 (BCF = 307.8)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+014  hours   (7.439E+012 days)
    Half-Life from Model Lake : 1.948E+015  hours   (8.115E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       4.76e-006       5.24         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

Click to predict properties on the Chemicalize site


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