ChemSpider 2D Image | Methyl 5-chloro-2-hydroxybenzoate | C8H7ClO3

Methyl 5-chloro-2-hydroxybenzoate

  • Molecular FormulaC8H7ClO3
  • Average mass186.592 Da
  • Monoisotopic mass186.008377 Da
  • ChemSpider ID70085

More details:

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

223-778-5 [EINECS]
5-Chloro-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 5-chloro-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-5-chlorsalicylat [German] [ACD/IUPAC Name]
Salicylic acid, 5-chloro-, methyl ester
Salicylic acid, 5-chloro-, methyl ester (8CI)
1072-72-6 [RN]
2,6-Dihydroxy-4-(trifluoromethyl)nicotinonitrile [ACD/IUPAC Name]

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

NCIOpen2_001176 [DBID]
NSC 85495 [DBID]
NSC85495 [DBID]
ZINC00154587 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 260.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 111.4±21.8 °C
Index of Refraction: 1.564
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.62
ACD/KOC (pH 5.5): 2231.84
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.61
ACD/KOC (pH 7.4): 2205.06
Polar Surface Area: 47 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 137.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00128  (Modified Grain method)
    MP  (exp database):  50 deg C
    Subcooled liquid VP: 0.00217 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):  327
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-006  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -3.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.5583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3205
 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):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 7.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  3.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  0.000254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4838 E-12 cm3/molecule-sec
      Half-Life =     3.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.801 (BCF = 63.25)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      238.7  hours   (9.947 days)
    Half-Life from Model Lake :       2719  hours   (113.3 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.32  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            73.7         1000       
   Water     24              360          1000       
   Soil      72              720          1000       
   Sediment  0.646           3.24e+003    0          
     Persistence Time: 489 hr


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