ChemSpider 2D Image | 2-nitroresorcinol | C6H5NO4

2-nitroresorcinol

  • Molecular FormulaC6H5NO4
  • Average mass155.108 Da
  • Monoisotopic mass155.021851 Da
  • ChemSpider ID11267

More details:






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

1,3-Benzenediol, 2-nitro- [ACD/Index Name]
1,3-Dihydroxy-2-nitrobenzene
2-Nitro-1,3-benzenediol [ACD/IUPAC Name]
2-Nitro-1,3-benzènediol [French] [ACD/IUPAC Name]
2-Nitro-1,3-benzoldiol [German] [ACD/IUPAC Name]
2-nitrobenzene-1,3-diol
2-nitroresorcinol
"2-NITROBENZENE-1,3-DIOL"
[601-89-8]
1, 3-Dihydroxy-2-nitrobenzene
More...

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

282847_ALDRICH [DBID]
AI3-52603 [DBID]
AP-065/41884104 [DBID]
CCRIS 4693 [DBID]
NSC 1542 [DBID]
NSC1542 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29405]
    • Safety:

      0 SynQuest 4654-1-78
      20/21/22 Novochemy [NC-29405]
      20/21/22-36/37/38 Alfa Aesar A12970
      20/21/36/37/39 Novochemy [NC-29405]
      26-36/37 Alfa Aesar A12970
      6.1 Alfa Aesar A12970
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12970
      GHS07 Biosynth W-105273
      GHS07; GHS09 Novochemy [NC-29405]
      H302; H312; H315; H319; H332; H335 Biosynth W-105273
      H302-H312-H332-H315-H319-H335 Alfa Aesar A12970
      H332; H403 Novochemy [NC-29405]
      P261; P280; P305+P351+P338 Biosynth W-105273
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12970
      P332+P313; P305+P351+P338 Novochemy [NC-29405]
      R52/53 Novochemy [NC-29405]
      Treat as potentially harmful. May be an explosive risk. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12970
      Warning Biosynth W-105273
      Warning Novochemy [NC-29405]
      Xn Abblis Chemicals AB1008415
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 245.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 111.4±10.2 °C
Index of Refraction: 1.668
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 32.61
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 98.1±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) =  1.43
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-005  (Modified Grain method)
    MP  (exp database):  82 deg C
    Subcooled liquid VP: 0.00015 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):  3351
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1310 mg/L (28 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  692.75 mg/L
    Wat Sol (Exper. database match) =  1310.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-006  atm-m3/mole
   Group Method:   6.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -4.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6003
   Biowin2 (Non-Linear Model)     :   0.5286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4972
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 5.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  9.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  7.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4734 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.6
      Log Koc:  2.717 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  2.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      318.3  hours   (13.26 days)
    Half-Life from Model Lake :       3577  hours   (149 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           3.59         1000       
   Water     37.8            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 380 hr




                    

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