ChemSpider 2D Image | 3,5-DINITRO-4-HYDROXYBENZOIC ACID | C7H4N2O7

3,5-DINITRO-4-HYDROXYBENZOIC ACID

  • Molecular FormulaC7H4N2O7
  • Average mass228.116 Da
  • Monoisotopic mass228.001846 Da
  • ChemSpider ID63722

More details:

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

1019-52-9 [RN]
213-814-8 [EINECS]
3,5-DINITRO-4-HYDROXYBENZOIC ACID
41430-25-5 [RN]
4-Hydroxy-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
Acide 4-hydroxy-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3,5-dinitro- [ACD/Index Name]
[1019-52-9] [RN]
[41430-25-5] [RN]
More...

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

AIDS019519 [DBID]
AIDS-019519 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 349.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 155.7±16.3 °C
Index of Refraction: 1.704
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 103.1±3.0 dyne/cm
Molar Volume: 124.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-007 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):  1321
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-013  atm-m3/mole
   Group Method:   3.88E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3215
   Biowin2 (Non-Linear Model)     :   0.1282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5634
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 12.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6628 E-12 cm3/molecule-sec
      Half-Life =    16.138 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.53
      Log Koc:  1.512 

 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: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+009  hours   (6.639E+007 days)
    Half-Life from Model Lake : 1.738E+010  hours   (7.242E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.54e-005       387          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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