ChemSpider 2D Image | PD 166793 | C17H18BrNO4S

PD 166793

  • Molecular FormulaC17H18BrNO4S
  • Average mass412.298 Da
  • Monoisotopic mass411.013977 Da
  • ChemSpider ID8063542

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

199850-67-4 [RN]
L-Valine, N-[(4'-bromo[1,1'-biphenyl]-4-yl)sulfonyl]- [ACD/Index Name]
N-[(4'-Brom-4-biphenylyl)sulfonyl]-L-valin [German] [ACD/IUPAC Name]
N-[(4'-Bromo-4-biphenylyl)sulfonyl]-L-valine [ACD/IUPAC Name]
N-[(4'-Bromo-4-biphénylyl)sulfonyl]-L-valine [French] [ACD/IUPAC Name]
PD 166793
PD-166793
U855L3SOXD
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methyl-butanoic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Broad spectrum MMP inhibitor Tocris Bioscience 2520
      Broad spectrum MMP inhibitor. Displays high affinity for MMP-2, -3 and -13 (IC50 values are 4, 7 and 8 nM respectively) and exhibits > 750-fold selectivity over MMP-1, -7 and -9. Attenuates left ventr icular remodelling and dysfunction in rat model of heart failure. Tocris Bioscience 2520
      Broad spectrum MMP inhibitor. Displays high affinity for MMP-2, -3 and -13 (IC50 values are 4, 7 and 8 nM respectively) and exhibits > 750-fold selectivity over MMP-1, -7 and -9. Attenuates left ventricular remodelling and dysfunction in rat model of heart failure. Tocris Bioscience 2520
      Enzymes Tocris Bioscience 2520
      Matrix Metalloprotease Tocris Bioscience 2520
      Proteases Tocris Bioscience 2520

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

Density: 1.5±0.1 g/cm3
Boiling Point: 562.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.7±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 8.11
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 282.9±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-009 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):  2.129
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5136
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2013
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2314
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  7.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3890 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6382
      Log Koc:  3.805 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+008  hours   (5.029E+006 days)
    Half-Life from Model Lake : 1.317E+009  hours   (5.486E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0233          12           1000       
   Water     11.2            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.1             8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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