Tafamidis C14H7Cl2NO3 structure

C14H7Cl2NO3 structure
Molecular Formula C14H7Cl2NO3
Average mass 308.116 Da
Density 1.5±0.1 g/cm3
Boiling Point 486.7±40.0 °C at 760 mmHg
Flash Point 248.1±27.3 °C
Molar Refractivity 75.8±0.3 cm3
Polarizability 30.0±0.5 10-24cm3
Surface Tension 62.7±3.0 dyne/cm
Molar Volume 201.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Others MedChem Express HY-14852
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade. MedChem Express
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.; Target: Others; Tafamidis is a drug for the amelioration of transthyretin-related hereditary amyloidosis.Tafamidis functions by kinetic stabilization of the correctly folded tetrameric form of the transthyretin (TTR) protein. MedChem Express HY-14852
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.;Target: ;Tafamidis is a drug for the amelioration of transthyretin-related hereditary amyloidosis.Tafamidis functions by kinetic stabilization of the correctly folded tetrameric form of the transthyretin (TTR) protein. Tafamidis binds selectively and with negative cooperativity (K(d)s ~2 nM and ~200 nM) to the two normally unoccupied thyroxine-binding sites of the tetramer, and kinetically stabilizes TTR. Patient-derived amyloidogenic variants of TTR, including kinetically and thermodynamically less stable mutants, are also stabilized by tafamidis binding. The crystal structure of tafamidis-bound TTR suggests that binding stabilizes the weaker dimer-dimer interface against dissociation, the rate-limiting step of amyloidogenesis [1]. MedChem Express HY-14852

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.1±27.3 °C
Index of Refraction: 1.677
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 42.01
ACD/KOC (pH 5.5): 167.30
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 63 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 201.3±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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 460.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-009 (Modified Grain method)
Subcooled liquid VP: 2.66E-007 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): 1.17
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.82706 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 : 5.83E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.532E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -10.623 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4129
Biowin2 (Non-Linear Model) : 0.0486
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1929 (months )
Biowin4 (Primary Survey Model) : 3.0803 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2341
Biowin6 (MITI Non-Linear Model): 0.0255
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2755
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): 3.55E-005 Pa (2.66E-007 mm Hg)
Log Koa (Koawin est ): 15.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0846 
Octanol/air (Koa) model: 460 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.753 
Mackay model : 0.871 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9694 E-12 cm3/molecule-sec
Half-Life = 2.695 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.336 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8645
Log Koc: 3.937 
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: 4.65 (estimated)
Volatilization from Water:
Henry LC: 5.83E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.763E+009 hours (7.345E+007 days)
Half-Life from Model Lake : 1.923E+010 hours (8.013E+008 days)
Removal In Wastewater Treatment:
Total removal: 63.62 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.05 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 1.33e-005 64.7 1000 
Water 7.31 1.44e+003 1000 
Soil 82.5 2.88e+003 1000 
Sediment 10.2 1.3e+004 0 
Persistence Time: 3.18e+003 hr

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member