ChemSpider 2D Image | 3,6-Dichlorosalicylic acid | C7H4Cl2O3

3,6-Dichlorosalicylic acid

  • Molecular FormulaC7H4Cl2O3
  • Average mass207.011 Da
  • Monoisotopic mass205.953751 Da
  • ChemSpider ID17793

More details:

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

222-275-8 [EINECS]
2938787 [Beilstein]
3,6-Dichlor-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3,6-Dichloro-2-hydroxybenzoic acid [ACD/IUPAC Name]
3,6-Dichlorosalicylic acid [ACD/IUPAC Name]
3401-80-7 [RN]
Acide 3,6-dichloro-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,6-dichloro-2-hydroxy- [ACD/Index Name]
QVR BQ CG FG [WLN]
1173019-34-5 [RN]
More...

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

4YBF44H2O7 [DBID]
BRN 2938787 [DBID]
UNII:4YBF44H2O7 [DBID]
UNII-4YBF44H2O7 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1706 (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: 3401807; 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: 1.7±0.1 g/cm3
Boiling Point: 306.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 139.3±27.9 °C
Index of Refraction: 1.641
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 58 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 124.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-005 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):  651.7
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.08 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 :   7.80E-009  atm-m3/mole
   Group Method:   4.06E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -6.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.3473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5663
   Biowin6 (MITI Non-Linear Model):   0.3284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1870
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.000463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1945 E-12 cm3/molecule-sec
      Half-Life =     3.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.49
      Log Koc:  1.816 

 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: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+005  hours   (4500 days)
    Half-Life from Model Lake : 1.178E+006  hours   (4.91E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0596          80.4         1000       
   Water     14.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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