Iniparib C7H5IN2O3 structure

C7H5IN2O3 structure
Molecular Formula C7H5IN2O3
Average mass 292.031 Da
Density 2.1±0.1 g/cm3
Boiling Point 344.8±32.0 °C at 760 mmHg
Flash Point 162.3±25.1 °C
Molar Refractivity 54.6±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 71.3±3.0 dyne/cm
Molar Volume 142.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-04919]
    • Safety:

      20/21/22 Novochemy
      [NC-04919]
      20/21/36/37/39 Novochemy
      [NC-04919]
      5 Axon Medchem 1566
      GHS07; GHS09 Novochemy
      [NC-04919]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1566
      H332; H403 Novochemy
      [NC-04919]
      IRRITANT Matrix Scientific 073871
      no pictogram Axon Medchem 1566
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1566
      P301+P310; P337+P313 Novochemy
      [NC-04919]
      R52/53 Novochemy
      [NC-04919]
      Warning Novochemy
      [NC-04919]
      Warning Axon Medchem 1566
    • Bio Activity:

      BSI-201 (Iniparib; NSC-746045) is a PARP1 inhibitor with demonstrated effectiveness in triple-negative breast cancer (TNBC). MedChem Express http://www.medchemexpress.com/BSI-201.html, HY-12015
      Cell Cycle/DNA Damage MedChem Express HY-12015
      Cell Cycle/DNA Damage; MedChem Express HY-12015
      PARP MedChem Express HY-12015

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

Density: 2.1±0.1 g/cm3
Boiling Point: 344.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.3±25.1 °C
Index of Refraction: 1.696
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.38
ACD/KOC (pH 5.5): 185.73
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 7.4): 185.73
Polar Surface Area: 89 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 142.0±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) = 1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 402.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 167.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.47E-007 (Modified Grain method)
 Subcooled liquid VP: 7.2E-006 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): 187.9
 log Kow used: 1.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 456.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.72 (KowWin est)
 Log Kaw used: -10.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.801
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2450
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2851 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3964 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5770
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2321
 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): 0.00096 Pa (7.2E-006 mm Hg)
 Log Koa (Koawin est ): 11.801
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00313 
 Octanol/air (Koa) model: 0.155 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.101 
 Mackay model : 0.2 
 Octanol/air (Koa) model: 0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.1465 E-12 cm3/molecule-sec
 Half-Life = 4.983 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 59.797 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 98.31
 Log Koc: 1.993 

 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 = 0.627 (BCF = 4.234)
 log Kow used: 1.72 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.929E+008 hours (2.054E+007 days)
 Half-Life from Model Lake : 5.377E+009 hours (2.24E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.96 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 2.47e-005 120 1000 
 Water 28.5 900 1000 
 Soil 71.4 1.8e+003 1000 
 Sediment 0.0835 8.1e+003 0 
 Persistence Time: 1.28e+003 hr




 

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