ChemSpider 2D Image | PK11195 | C21H21ClN2O

PK11195

  • Molecular FormulaC21H21ClN2O
  • Average mass352.857 Da
  • Monoisotopic mass352.134247 Da
  • ChemSpider ID1305

More details:






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

PK11195 [Wiki]
3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)- [ACD/Index Name]
85532-75-8 [RN]
N-sec-Butyl-1-(2-chlorophényl)-N-méthyl-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-sec-Butyl-1-(2-chlorophenyl)-N-methyl-3-isoquinolinecarboxamide [ACD/IUPAC Name]
N-sec-Butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
N-sec-Butyl-1-(2-chlorphenyl)-N-methyl-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
UNII:YNF83VN1RL
YNF83VN1RL
(RS)1-(2-Chloro-phenyl)-isoquinoline-3-carboxylic acid sec-butyl-methyl-amide
More...

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

PK-11195 [DBID]
BRN 4264456 [DBID]
C0424_SIGMA [DBID]
EU-0100198 [DBID]
MLS000028483 [DBID]
PK 11195 [DBID]
RP 52028 [DBID]
SMR000058427 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      No solubility data Axon Medchem 1208
      Soluble to 50 mM in ethanol and to 50 mM in DMSO Tocris Bioscience 0670, 670
      Soluble to 75 mM in ethanol and to 100 mM in DMSO Tocris Bioscience 0670
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1208
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1208
      no pictogram Axon Medchem 1208
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1208
      Warning Axon Medchem 1208
    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of <ital>sec</ital>-butylmethylamine ChEBI CHEBI:73290
    • Bio Activity:

      Antagonist at peripheral benzodiazepine receptors Tocris Bioscience 0670, 670
      GABAA and A-rho Receptors Tocris Bioscience 670
      Ion Channels Tocris Bioscience 670
      Ligand-gated Ion Channels Tocris Bioscience 670
      Other Pharmacology Tocris Bioscience 670
      Possesses high affinity for the peripheral benzodiazepine receptor (PBR, TSPO) without binding to other known neurotransmitter receptors. Also inhibits the human constitutive androstane receptor (hCAR ). Tocris Bioscience 0670
      Possesses high affinity for the peripheral benzodiazepine receptor (PBR, TSPO) without binding to other known neurotransmitter receptors. Also inhibits the human constitutive androstane receptor (hCAR). Tocris Bioscience 670
      Translocator Protein Tocris Bioscience 670

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 511.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.3±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3322.13
ACD/KOC (pH 5.5): 11539.89
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3322.72
ACD/KOC (pH 7.4): 11541.96
Polar Surface Area: 33 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 299.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  0.1674
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.2098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1586  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3715
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  7.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5429 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.702E+005
      Log Koc:  5.568 

 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 = 3.403 (BCF = 2531)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.043E+009  hours   (2.518E+008 days)
    Half-Life from Model Lake : 6.592E+010  hours   (2.747E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.57e-005       7.89         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr




                    

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