ChemSpider 2D Image | Picric acid | C6H3N3O7

Picric acid

  • Molecular FormulaC6H3N3O7
  • Average mass229.104 Da
  • Monoisotopic mass228.997101 Da
  • ChemSpider ID6688

More details:

Featured data source

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

2,4,6-Trinitrofenolo [Italian]
2,4,6-Trinitrophenol [ACD/IUPAC Name]
2,4,6-Trinitrophenol [German] [ACD/IUPAC Name]
2,4,6-Trinitrophénol [French] [ACD/IUPAC Name]
88-89-1 [RN]
acide picrique [French]
Acido picrico

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

CHEBI:46149 [DBID]
197378_SIAL [DBID]
319287_SIAL [DBID]
74069_FLUKA [DBID]
80450_FLUKA [DBID]
AI3-15403 [DBID]
C.I. 10305 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 303.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 133.9±16.3 °C
Index of Refraction: 1.702
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 98.5±3.0 dyne/cm
Molar Volume: 123.4±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) =  1.54
    Log Kow (Exper. database match) =  1.33
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-007  (Modified Grain method)
    MP  (exp database):  122.5 deg C
    VP  (exp database):  7.50E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 6.91E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2251
       log Kow used: 1.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.27e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456 mg/L
    Wat Sol (Exper. database match) =  12700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   3.79E-013  atm-m3/mole
   Exper Database: 1.70E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (exp database)
  Log Kaw used:  -9.158  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1608
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2405  (months      )
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4516
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0837
 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):  0.000921 Pa (6.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  0.00755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1409 E-12 cm3/molecule-sec
      Half-Life =    75.914 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): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.213E+007  hours   (2.172E+006 days)
    Half-Life from Model Lake : 5.687E+008  hours   (2.37E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000192        1.82e+003    1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr


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