Carboxyamidotriazole C17H12Cl3N5O2 structure

C17H12Cl3N5O2 structure
Molecular Formula C17H12Cl3N5O2
Average mass 424.668 Da
Density 1.7±0.1 g/cm3
Boiling Point 685.5±65.0 °C at 760 mmHg
Flash Point 368.4±34.3 °C
Molar Refractivity 102.6±0.5 cm3
Polarizability 40.7±0.5 10-24cm3
Surface Tension 66.0±7.0 dyne/cm
Molar Volume 256.9±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ca2+ channel blocker Tocris Bioscience 3086
      Calcium Channels Tocris Bioscience 3086
      Ion Channels Tocris Bioscience 3086
      Orally active Ca2+ channel blocker; inhibits K+- and carbachol-stimulated Ca2+ influx (IC50 values are 500 and 935 nM respectively). Exhibits antiproliferative, antiangiogenic and antimetastatic activ
      ity in vivo and displays selectivity towards numerous mismatch repair-deficient tumor cell lines in vitro. Tocris Bioscience 3086
      Orally active Ca2+ channel blocker; inhibits K+- and carbachol-stimulated Ca2+ influx (IC50 values are 500 and 935 nM respectively). Exhibits antiproliferative, antiangiogenic and antimetastatic activity in vivo and displays selectivity towards numerous mismatch repair-deficient tumor cell lines in vitro. Tocris Bioscience 3086
      Voltage-gated Calcium Channels Tocris Bioscience 3086

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

Density: 1.7±0.1 g/cm3
Boiling Point: 685.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±34.3 °C
Index of Refraction: 1.731
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.40
ACD/KOC (pH 5.5): 456.05
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.40
ACD/KOC (pH 7.4): 456.05
Polar Surface Area: 117 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 256.9±7.0 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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 612.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.18E-014 (Modified Grain method)
Subcooled liquid VP: 3.51E-011 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): 3.77
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 429.38 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.51E-020 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.212E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -17.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0187
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4293 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8138 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4525
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1882
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): 4.68E-009 Pa (3.51E-011 mm Hg)
Log Koa (Koawin est ): 20.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 641 
Octanol/air (Koa) model: 1.85E+008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1 
Mackay model : 1 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4700 E-12 cm3/molecule-sec
Half-Life = 1.653 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.838 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 : 1.551E+004
Log Koc: 4.191 
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 = 0.945 (BCF = 8.809)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 5.51E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.19E+016 hours (9.124E+014 days)
Half-Life from Model Lake : 2.389E+017 hours (9.953E+015 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 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 4.93e-009 39.7 1000 
Water 5.65 4.32e+003 1000 
Soil 94.1 8.64e+003 1000 
Sediment 0.291 3.89e+004 0 
Persistence Time: 7.09e+003 hr

Click to predict properties on the Chemicalize site

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