ChemSpider 2D Image | Methyl 5-Nitrosalicylate | C8H7NO5

Methyl 5-Nitrosalicylate

  • Molecular FormulaC8H7NO5
  • Average mass197.145 Da
  • Monoisotopic mass197.032425 Da
  • ChemSpider ID78515

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17302-46-4 [RN]
2-Hydroxy-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-nitro-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-5-nitrobenzoate [ACD/IUPAC Name]
Methyl 5-Nitrosalicylate
Methyl-2-hydroxy-5-nitrobenzoat [German] [ACD/IUPAC Name]
[17302-46-4] [RN]
1704063-86-4 [RN]
2-??????-5-?????????????????????
241-330-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25278
      36/37/38 Alfa Aesar B25278
      H315-H319-H335 Alfa Aesar B25278
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25278
      Warning Alfa Aesar B25278
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25278

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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

Click to predict properties on the Chemicalize site


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