ChemSpider 2D Image | 2-Chlorobenzoic acid | C7H5ClO2

2-Chlorobenzoic acid

  • Molecular FormulaC7H5ClO2
  • Average mass156.566 Da
  • Monoisotopic mass155.997803 Da
  • ChemSpider ID8071

More details:



Featured data source



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

118-91-2 [RN]
2-Chlorbenzoesäure [German] [ACD/IUPAC Name]
2-Chlorobenzoic acid [ACD/IUPAC Name] [Wiki]
Acide 2-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro- [ACD/Index Name]
OCBA
o-chlorobenzoic acid
[118-91-2]
204-285-4 [EINECS]
26264-09-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

135577_ALDRICH [DBID]
506877_SUPELCO [DBID]
AB-131/40168737 [DBID]
AI3-03714 [DBID]
AI3-12134 [DBID]
AIDS017966 [DBID]
AIDS-017966 [DBID]
AIDS018017 [DBID]
AIDS-018017 [DBID]
bmse000332 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 275.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.5±19.8 °C
Index of Refraction: 1.583
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 113.9±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) =  2.18
    Log Kow (Exper. database match) =  2.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000267  (Modified Grain method)
    MP  (exp database):  140.2 deg C
    BP  (exp database):  287 deg C
    VP  (exp database):  6.60E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0091 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):  1259
       log Kow used: 2.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2090 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.2 mg/L
    Wat Sol (Exper. database match) =  2090.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-008  atm-m3/mole
   Group Method:   3.88E-008  atm-m3/mole
   Exper Database: 6.50E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (exp database)
  Log Kaw used:  -5.576  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.7672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6624
   Biowin6 (MITI Non-Linear Model):   0.6708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3177
 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):  1.21 Pa (0.0091 mm Hg)
  Log Koa (Koawin est  ): 7.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  0.000829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0279 E-12 cm3/molecule-sec
      Half-Life =    10.406 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 2.05 (expkow database)

 Volatilization from Water:
    Henry LC:  6.5E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.127E+004  hours   (469.7 days)
    Half-Life from Model Lake : 1.231E+005  hours   (5128 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.518           250          1000       
   Water     23.4            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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