ChemSpider 2D Image | PSNCBAM-1 | C22H21ClN4O

PSNCBAM-1

  • Molecular FormulaC22H21ClN4O
  • Average mass392.881 Da
  • Monoisotopic mass392.140381 Da
  • ChemSpider ID9735023

More details:

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

1-(4-chlorophenyl)-3-(3-(6-pyrrolidin-1-ylpyridin-2-yl)phenyl)urea
1-(4-Chlorophenyl)-3-{3-[6-(1-pyrrolidinyl)-2-pyridinyl]phenyl}urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-{3-[6-(1-pyrrolidinyl)-2-pyridinyl]phényl}urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-{3-[6-(1-pyrrolidinyl)-2-pyridinyl]phenyl}harnstoff [German] [ACD/IUPAC Name]
877202-74-9 [RN]
MFCD12756395 [MDL number]
N-(4-chlorophenyl)-N'-[3-[6-(1-pyrrolidinyl)-2-pyridinyl]phenyl]-urea
PSNCBAM-1 [INN]
Urea, N-(4-chlorophenyl)-N'-[3-[6-(1-pyrrolidinyl)-2-pyridinyl]phenyl]- [ACD/Index Name]
[877202-74-9] [RN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5321
      Cannabinoid Receptors Tocris Bioscience 5321
      CB1 receptor negative allosteric modulator Tocris Bioscience 5321
      CB1 receptor negative allosteric modulator (IC50 values are 45 and 209 nM for the inhibition of CP 55,940 and WIN 55,212-2 respectively). Has no effect at the CB2 receptor. Decreases food intake and b ody weight in rats. Tocris Bioscience 5321
      CB1 receptor negative allosteric modulator (IC50 values are 45 and 209 nM for the inhibition of CP 55,940 and WIN 55,212-2 respectively). Has no effect at the CB2 receptor. Decreases food intake and body weight in rats. Tocris Bioscience 5321
      CB1 Receptors Tocris Bioscience 5321

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1104.67
ACD/KOC (pH 5.5): 3974.94
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2874.63
ACD/KOC (pH 7.4): 10343.76
Polar Surface Area: 57 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 294.8±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.92E-010 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):  0.03239
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.272E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0183
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3996
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5298
 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):  6.56E-008 Pa (4.92E-010 mm Hg)
  Log Koa (Koawin est  ): 20.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.7 
       Octanol/air (Koa) model:  4.47E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3588 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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    :  8.795E+005
      Log Koc:  5.944 

 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 = 3.826 (BCF = 6697)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+013  hours   (4.741E+011 days)
    Half-Life from Model Lake : 1.241E+014  hours   (5.172E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       3.28e-007       1.71         1000       
   Water     1.35            4.32e+003    1000       
   Soil      62.7            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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