ChemSpider 2D Image | 2-Hydroxy-5-nitrosobenzoic acid | C7H5NO4

2-Hydroxy-5-nitrosobenzoic acid

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID2338440

More details:

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

2-Hydroxy-5-nitrosobenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-nitrosobenzoic acid [ACD/IUPAC Name]
Acide 2-hydroxy-5-nitrosobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-nitroso- [ACD/Index Name]
15516-60-6 [RN]
2-Hydroxy-5-nitroso-benzoic acid
5-nitroso-salicylate
5-nitrososalicylic acid
MFCD19301243

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.3±27.3 °C
Index of Refraction: 1.618
Molar Refractivity: 38.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 110.5±7.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000238 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):  3770
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  953.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6808
   Biowin6 (MITI Non-Linear Model):   0.7300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8961
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0317 Pa (0.000238 mm Hg)
  Log Koa (Koawin est  ): 10.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-005 
       Octanol/air (Koa) model:  0.00519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0034 
       Mackay model           :  0.00751 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1154 E-12 cm3/molecule-sec
      Half-Life =     1.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.53
      Log Koc:  1.098 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.08E+006  hours   (2.117E+005 days)
    Half-Life from Model Lake : 5.542E+007  hours   (2.309E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.00283         36.1         1000       
   Water     21.7            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 721 hr

Click to predict properties on the Chemicalize site


Advertisement