Vadimezan C17H14O4 structure Flashcard

C17H14O4 structure
Molecular FormulaC17H14O4
Average mass282.291 Da
Density1.3±0.1 g/cm3
Boiling Point520.9±50.0 °C at 760 mmHg
Flash Point197.1±23.6 °C
Molar Refractivity76.3±0.3 cm3
Polarizability30.2±0.5 10-24cm3
Surface Tension57.0±3.0 dyne/cm
Molar Volume213.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 20 mM in DMSO Tocris Bioscience 5601
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-32391]
    • Safety:

      20/21/22 Novochemy
      [NC-32391]
      20/21/36/37/39 Novochemy
      [NC-32391]
      GHS07; GHS09 Novochemy
      [NC-32391]
      H304; H332 Novochemy
      [NC-32391]
      P332+P313; P305+P351+P338 Novochemy
      [NC-32391]
      R22 Novochemy
      [NC-32391]
      Warning Novochemy
      [NC-32391]
    • Bio Activity:

      Cell Biology Tocris Bioscience 5601
      mSTING agonist; induces antitumor immunological responses Tocris Bioscience 5601
      mSTING agonist; selective for mouse STING over human STING. Induces IFN-? and cytokine production from bone marrow-derived dendritic cells. Causes tumor regression following intratumoral administratio
      n in mouse tumor models. Induces an adaptive immune response to reduce systemic tumor growth and provides immunological memory against autologous tumor re-challenge. Also antiviral. Tocris Bioscience 5601
      mSTING agonist; selective for mouse STING over human STING. Induces IFN-? and cytokine production from bone marrow-derived dendritic cells. Causes tumor regression following intratumoral administration in mouse tumor models. Induces an adaptive immune response to reduce systemic tumor growth and provides immunological memory against autologous tumor re-challenge. Also antiviral. Tocris Bioscience 5601
      Signal Transduction Tocris Bioscience 5601
      STING-Dependent Signaling Tocris Bioscience 5601

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 197.1±23.6 °C
Index of Refraction: 1.633
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 25.54
ACD/KOC (pH 5.5): 150.14
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 64 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 213.6±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) = 4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 451.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.6E-009 (Modified Grain method)
 Subcooled liquid VP: 4.58E-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): 0.5521
 log Kow used: 4.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.46257 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 : 1.93E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.37 (KowWin est)
 Log Kaw used: -10.103 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.473
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9886
 Biowin2 (Non-Linear Model) : 0.9597
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6348 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6753 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4348
 Biowin6 (MITI Non-Linear Model): 0.2240
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5335
 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): 6.11E-005 Pa (4.58E-007 mm Hg)
 Log Koa (Koawin est ): 14.473
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0491 
 Octanol/air (Koa) model: 72.9 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.64 
 Mackay model : 0.797 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.4727 E-12 cm3/molecule-sec
 Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.269 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 859.6
 Log Koc: 2.934 

 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: 4.37 (estimated)

 Volatilization from Water:
 Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.097E+008 hours (2.124E+007 days)
 Half-Life from Model Lake : 5.56E+009 hours (2.317E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 49.06 percent
 Total biodegradation: 0.47 percent
 Total sludge adsorption: 48.59 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 4.65e-005 12.5 1000 
 Water 10.3 900 1000 
 Soil 83.9 1.8e+003 1000 
 Sediment 5.75 8.1e+003 0 
 Persistence Time: 1.95e+003 hr




 

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