Methyl 2-hydroxy-5-nitrobenzoate C8H7NO5 structure

C8H7NO5 structure
Molecular Formula C8H7NO5
Average mass 197.145 Da
Density 1.4±0.1 g/cm3
Boiling Point 328.7±27.0 °C at 760 mmHg
Flash Point 152.6±23.7 °C
Molar Refractivity 46.5±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 59.8±3.0 dyne/cm
Molar Volume 137.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-46028]
    • Safety:

      20/21/22 Novochemy
      [NC-46028]
      20/21/36/37/39 Novochemy
      [NC-46028]
      26-37 Alfa Aesar B25278
      36/37/38 Alfa Aesar B25278
      GHS07; GHS09 Novochemy
      [NC-46028]
      H315-H319-H335 Alfa Aesar B25278
      H332; H403 Novochemy
      [NC-46028]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-46028]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25278
      R52/2355 Novochemy
      [NC-46028]
      Warning Alfa Aesar B25278
      Warning Novochemy
      [NC-46028]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25278

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

Density: 1.4±0.1 g/cm3
Boiling Point: 328.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 152.6±23.7 °C
Index of Refraction: 1.590
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.02
ACD/KOC (pH 5.5): 651.46
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 142.44
Polar Surface Area: 92 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 137.6±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) = 3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000152 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): 472.5
 log Kow used: 3.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Phenols
 Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.79E-008 atm-m3/mole
 Group Method: 1.86E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.992E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.00 (KowWin est)
 Log Kaw used: -6.136 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.136
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6386
 Biowin2 (Non-Linear Model) : 0.9364
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7905 (weeks )
 Biowin4 (Primary Survey Model) : 3.7236 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3711
 Biowin6 (MITI Non-Linear Model): 0.0949
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5087
 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): 0.0203 Pa (0.000152 mm Hg)
 Log Koa (Koawin est ): 9.136
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000148 
 Octanol/air (Koa) model: 0.000336 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00532 
 Mackay model : 0.0117 
 Octanol/air (Koa) model: 0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6958 E-12 cm3/molecule-sec
 Half-Life = 6.307 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 75.688 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 147.8
 Log Koc: 2.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec
 Kb Half-Life at pH 8: 5.604 days 
 Kb Half-Life at pH 7: 56.038 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.609 (BCF = 40.67)
 log Kow used: 3.00 (estimated)

 Volatilization from Water:
 Henry LC: 1.79E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.593E+004 hours (1914 days)
 Half-Life from Model Lake : 5.011E+005 hours (2.088E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 5.69 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.57 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 0.29 151 1000 
 Water 17.3 360 1000 
 Soil 82.1 720 1000 
 Sediment 0.29 3.24e+003 0 
 Persistence Time: 746 hr




 

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