ChemSpider 2D Image | 3-Chlorosalicylic acid | C7H5ClO3

3-Chlorosalicylic acid

  • Molecular FormulaC7H5ClO3
  • Average mass172.566 Da
  • Monoisotopic mass171.992722 Da
  • ChemSpider ID67162

More details:

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

1829-32-9 [RN]
217-379-5 [EINECS]
3-Chlor-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-Chloro-2-hydroxybenzoic acid [ACD/IUPAC Name]
3-Chlorosalicylic acid
Acide 3-chloro-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-2-hydroxy- [ACD/Index Name]
[1829-32-9] [RN]
14763-60-1 [RN]
2,5-dimethyl-4-nitrobenzo[d]thiazole
More...

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

MFCD00010390 [DBID]
275697_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 18854 [DBID]
NSC18854 [DBID]
1829329 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1551 (estimated with error: 89) NIST Spectra mainlib_238319

    • Retention Index (Normal Alkane):

      1548 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 230 C; CAS no: 1829329; Active phase: SE-30; Data type: Normal alkane RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 291.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 130.2±23.2 °C
Index of Refraction: 1.630
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 112.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  775
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6708
   Biowin6 (MITI Non-Linear Model):   0.6499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4938
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 9.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.0343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2630 E-12 cm3/molecule-sec
      Half-Life =     2.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.325E+004  hours   (3052 days)
    Half-Life from Model Lake : 7.992E+005  hours   (3.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.174           60.2         1000       
   Water     17.6            360          1000       
   Soil      82              720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 746 hr

Click to predict properties on the Chemicalize site


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