ChemSpider 2D Image | 4-Chloro-3,5-dinitrobenzoic acid | C7H3ClN2O6

4-Chloro-3,5-dinitrobenzoic acid

  • Molecular FormulaC7H3ClN2O6
  • Average mass246.561 Da
  • Monoisotopic mass245.967957 Da
  • ChemSpider ID8074

More details:

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

118-97-8 [RN]
204-290-1 [EINECS]
4-Chlor-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
4-Chloro-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
Acide 4-chloro-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3,5-dinitro- [ACD/Index Name]
MFCD00007080 [MDL number]
[118-97-8] [RN]
3, 5-Dinitro-4-chlorobenzoic acid
3,5-dinitro-4-chlorobenzoic acid
More...

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

C38907_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 76583 [DBID]
NSC76583 [DBID]
ZERO/005300 [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: 422.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 209.4±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 83.7±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) =  2.15
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.077  (Modified Grain method)
    BP  (exp database):  161.5 deg C
    Subcooled liquid VP: 2.13 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):  73.78
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   2.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.386E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0145
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1964  (months      )
   Biowin4 (Primary Survey Model) :   3.1177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0030
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  284 Pa (2.13 mm Hg)
  Log Koa (Koawin est  ): 12.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-007 
       Mackay model           :  8.45E-007 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5212 E-12 cm3/molecule-sec
      Half-Life =    20.522 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-007 (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: 2.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.43E+008  hours   (1.429E+007 days)
    Half-Life from Model Lake : 3.742E+009  hours   (1.559E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       492          1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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