6-Nitroveratraldehyde C9H9NO5 structure

C9H9NO5 structure
Molecular Formula C9H9NO5
Average mass 211.171 Da
Density 1.3±0.1 g/cm3
Boiling Point 390.8±42.0 °C at 760 mmHg
Flash Point 194.3±29.9 °C
Molar Refractivity 52.9±0.3 cm3
Polarizability 21.0±0.5 10-24cm3
Surface Tension 46.9±3.0 dyne/cm
Molar Volume 160.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-10389]
    • Safety:

      20/21/22 Novochemy
      [NC-10389]
      20/21/36/37/39 Novochemy
      [NC-10389]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14415
      GHS07; GHS09 Novochemy
      [NC-10389]
      H332; H403 Novochemy
      [NC-10389]
      IRRITANT Matrix Scientific 030795
      Irritant/Light Sensitive/Store under Argon SynQuest 4654-1-3Q
      P301+P310; P337+P313 Novochemy
      [NC-10389]
      Warning Novochemy
      [NC-10389]
      Xn Novochemy
      [NC-10389]
    • Bio Activity:

      DNA-dependent Protein Kinase Tocris Bioscience 2088
      DNA-PK inhibitor Tocris Bioscience 2088
      Enzymes Tocris Bioscience 2088
      Inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 ?M), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells. Display
      s 100-fold higher potency than its analog vanillin and does not affect PKC activity. Produces lethal effects on cisplatin-treated D5037 cells upon continuous exposure. Tocris Bioscience 2088
      Inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 ?M), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells. Displays 100-fold higher potency than its analog vanillin and does not affect PKC activity. Produces lethal effects on cisplatin-treated D5037 cells upon continuous exposure. Tocris Bioscience 2088
      Kinases Tocris Bioscience 2088
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 390.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 194.3±29.9 °C
Index of Refraction: 1.571
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 140.72
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.04
ACD/KOC (pH 7.4): 140.72
Polar Surface Area: 81 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 160.9±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) = 1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 112.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.49E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000397 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): 1555
 log Kow used: 1.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 908.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-010 atm-m3/mole
 Group Method: 1.54E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.810E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.17 (KowWin est)
 Log Kaw used: -8.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.291
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8904
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4690 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7856 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7154
 Biowin6 (MITI Non-Linear Model): 0.4241
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7506
 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): 0.0529 Pa (0.000397 mm Hg)
 Log Koa (Koawin est ): 9.291
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.67E-005 
 Octanol/air (Koa) model: 0.00048 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00204 
 Mackay model : 0.00451 
 Octanol/air (Koa) model: 0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.7164 E-12 cm3/molecule-sec
 Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.510 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00328 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.89
 Log Koc: 1.299 

 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 = 0.203 (BCF = 1.596)
 log Kow used: 1.17 (estimated)

 Volatilization from Water:
 Henry LC: 1.54E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5526 hours (230.3 days)
 Half-Life from Model Lake : 6.041E+004 hours (2517 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.638 13 1000 
 Water 44.5 900 1000 
 Soil 54.8 1.8e+003 1000 
 Sediment 0.098 8.1e+003 0 
 Persistence Time: 713 hr




 

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