ChemSpider 2D Image | PF 915275 | C18H14N4O2S

PF 915275

  • Molecular FormulaC18H14N4O2S
  • Average mass350.394 Da
  • Monoisotopic mass350.083740 Da
  • ChemSpider ID21374494

More details:






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

[1,1'-Biphenyl]-4-sulfonamide, N-(6-amino-2-pyridinyl)-4'-cyano- [ACD/Index Name]
4'-cyanobiphenyl-4-sulfonic acid (6-aminopyridin-2-yl)amide
857290-04-1 [RN]
N-(6-Amino-2-pyridinyl)-4'-cyan-4-biphenylsulfonamid [German] [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)-4'-cyano-4-biphenylsulfonamide [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)-4'-cyano-4-biphénylsulfonamide [French] [ACD/IUPAC Name]
N-(6-aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide
PF 915275
PF-915275
[857290-04-1]
More...

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

388927163B [DBID]
UNII:388927163B [DBID]
UNII-388927163B [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      11b-Hydroxysteroid Dehydrogenase Tocris Bioscience 3291
      Dehydrogenases Tocris Bioscience 3291
      Enzymes Tocris Bioscience 3291
      Potent and selective 11?-hydroxysteroid dehydrogenase inhibitor Tocris Bioscience 3291
      Potent and selective 11?-hydroxysteroid dehydrogenase type 1 (11?HSD1) inhibitor (Ki = 2.3 nM) that displays little activity at 11?HSD2 (1.5% inhibition at 10 ?M). Inhibits the conversion of prednison e to prednisolone in human hepatocytes in vitro (EC50 = 15 nM) and has antidiabetic activity in vivo. Orally active. Tocris Bioscience 3291
      Potent and selective 11?-hydroxysteroid dehydrogenase type 1 (11?HSD1) inhibitor (Ki = 2.3 nM) that displays little activity at 11?HSD2 (1.5% inhibition at 10 ?M). Inhibits the conversion of prednisone to prednisolone in human hepatocytes in vitro (EC50 = 15 nM) and has antidiabetic activity in vivo. Orally active. Tocris Bioscience 3291
      Potent and selective 11beta-hydroxysteroid dehydrogenase inhibitor Tocris Bioscience 3291
      Potent and selective 11beta-hydroxysteroid dehydrogenase type 1 (11betaHSD1) inhibitor (Ki = 2.3 nM) that displays little activity at 11betaHSD2 (1.5% inhibition at 10 muM). Inhibits the conversion of prednisone to prednisolone in human hepatocytes in vitro (EC50 = 15 nM) and has antidiabetic activity in vivo. Orally active. Tocris Bioscience 3291

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.3±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.23
ACD/KOC (pH 5.5): 479.06
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 88.81
Polar Surface Area: 117 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 81.6±5.0 dyne/cm
Molar Volume: 242.4±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  25.53
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -14.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4994
   Biowin2 (Non-Linear Model)     :   0.2957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9933  (months      )
   Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3594
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1496
 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):  6.84E-008 Pa (5.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.9 
       Octanol/air (Koa) model:  2.27E+004 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  3.905E+004
      Log Koc:  4.592 

 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 = 1.209 (BCF = 16.19)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+013  hours   (5.715E+011 days)
    Half-Life from Model Lake : 1.496E+014  hours   (6.235E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.31e-006       1.28         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr




                    

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