4-Acetyl-2-nitroanisole C9H9NO4 structure

C9H9NO4 structure
Molecular Formula C9H9NO4
Average mass 195.172 Da
Density 1.2±0.1 g/cm3
Boiling Point 315.1±22.0 °C at 760 mmHg
Flash Point 148.2±24.3 °C
Molar Refractivity 49.5±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 44.3±3.0 dyne/cm
Molar Volume 156.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-38219]
    • Safety:

      20/21/22 Novochemy
      [NC-38219]
      20/21/36/37/39 Novochemy
      [NC-38219]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L04149
      GHS07; GHS09 Novochemy
      [NC-38219]
      H332; H403 Novochemy
      [NC-38219]
      IRRITANT Matrix Scientific 064226
      Irritant SynQuest 4654-1-V0, 66978
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-38219]
      R22 Novochemy
      [NC-38219]
      Warning Novochemy
      [NC-38219]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 315.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 148.2±24.3 °C
Index of Refraction: 1.544
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 194.51
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 194.51
Polar Surface Area: 72 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 156.8±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) = 1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 307.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000263 (Modified Grain method)
 Subcooled liquid VP: 0.00128 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): 856.8
 log Kow used: 1.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1890.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.29E-009 atm-m3/mole
 Group Method: 7.39E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.883E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.57 (KowWin est)
 Log Kaw used: -7.029 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.599
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4883
 Biowin2 (Non-Linear Model) : 0.3832
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5177 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5127 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2823
 Biowin6 (MITI Non-Linear Model): 0.0494
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0373
 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): 0.171 Pa (0.00128 mm Hg)
 Log Koa (Koawin est ): 8.599
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.76E-005 
 Octanol/air (Koa) model: 9.75E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000635 
 Mackay model : 0.0014 
 Octanol/air (Koa) model: 0.00774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3816 E-12 cm3/molecule-sec
 Half-Life = 3.163 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.956 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.71
 Log Koc: 1.588 

 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 = -0.329 (BCF = 0.4684)
 log Kow used: 1.57 (estimated)

 Volatilization from Water:
 Henry LC: 7.39E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.107E+004 hours (461.2 days)
 Half-Life from Model Lake : 1.209E+005 hours (5037 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 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 0.65 75.9 1000 
 Water 33.6 900 1000 
 Soil 65.6 1.8e+003 1000 
 Sediment 0.0885 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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