ChemSpider 2D Image | JNJ-1661010 | C19H19N5OS

JNJ-1661010

  • Molecular FormulaC19H19N5OS
  • Average mass365.452 Da
  • Monoisotopic mass365.131042 Da
  • ChemSpider ID2087698

More details:

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

1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)- [ACD/Index Name]
681136-29-8 [RN]
JNJ-1661010
MFCD00209157
N1-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
N-Phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-Phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-Phényl-4-(3-phényl-1,2,4-thiadiazol-5-yl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-Phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
[681136-29-8] [RN]
More...

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

62521S57AU [DBID]
UNII:62521S57AU [DBID]
UNII-62521S57AU [DBID]
ZINC01028145 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      FAAH inhibitor TargetMol T2684

    • Bio Activity:

      Enzymes Tocris Bioscience 3262
      FAAH TargetMol T2684
      Fatty Acid Amide Hydrolase (FAAH) Tocris Bioscience 3262
      Hydrolases Tocris Bioscience 3262
      Metabolism TargetMol T2684
      Selective, reversible FAAH inhibitor Tocris Bioscience 3262
      Selective, reversible inhibitor of fatty acid amide hydrolase (FAAH) (IC50 = 12 nM). Brain penetrant and active in vivo. Tocris Bioscience 3262

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 170.11
ACD/KOC (pH 5.5): 1326.81
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.63
ACD/KOC (pH 7.4): 1502.48
Polar Surface Area: 90 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 272.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  1.938
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3303 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 :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.503E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6245
   Biowin2 (Non-Linear Model)     :   0.3089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1808  (months      )
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  1.09E-007 Pa (8.2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  3.52E+005 
   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 =  78.5337 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.839E+004
      Log Koc:  4.265 

 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 = 2.376 (BCF = 237.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.702E+012  hours   (2.793E+011 days)
    Half-Life from Model Lake : 7.311E+013  hours   (3.046E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.35e-006       3.27         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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