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ChemSpider 2D Image | 5-Chloro-2-nitrobenzoic acid | C7H4ClNO4

5-Chloro-2-nitrobenzoic acid

  • Molecular FormulaC7H4ClNO4
  • Average mass201.564 Da
  • Monoisotopic mass200.982880 Da
  • ChemSpider ID16358

More details:






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

219-738-1 [EINECS]
2516-95-2 [RN]
5-Chlor-2-nitrobenzoesäure [German] [ACD/IUPAC Name]
5-Chloro-2-nitrobenzoic acid [ACD/IUPAC Name]
Acide 5-chloro-2-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-nitro- [ACD/Index Name]
[2516-95-2]
219-738-1MFCD00007290
'2516-95-2
2516-96-3 [RN]
More...

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

MFCD00007290 [DBID]
C60201_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 59735 [DBID]
NSC59735 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 362.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 172.8±23.7 °C
Index of Refraction: 1.628
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 125.8±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) =  1.99
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    MP  (exp database):  138-140 deg C
    Subcooled liquid VP: 0.000191 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):  265.5
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9670 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.87 mg/L
    Wat Sol (Exper. database match) =  9670.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-010  atm-m3/mole
   Group Method:   3.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -7.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3410
   Biowin2 (Non-Linear Model)     :   0.1240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3327
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1990
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 10.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5668 E-12 cm3/molecule-sec
      Half-Life =    18.872 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.63
      Log Koc:  1.441 

 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: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.581E+006  hours   (1.076E+005 days)
    Half-Life from Model Lake : 2.816E+007  hours   (1.173E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00297         453          1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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