ChemSpider 2D Image | Methyl 3-chloro-4-hydroxybenzoate | C8H7ClO3

Methyl 3-chloro-4-hydroxybenzoate

  • Molecular FormulaC8H7ClO3
  • Average mass186.592 Da
  • Monoisotopic mass186.008377 Da
  • ChemSpider ID69985

More details:

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

3-Chloro-4-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-4-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-chloro-4-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-chlor-4-hydroxybenzoat [German] [ACD/IUPAC Name]
223-573-0 [EINECS]
3964-57-6 [RN]
3-Chloro-4-hydroxybenzoic acid methyl ester
3-Chloro-4-hydroxybenzoicacid methyl ester
41668-13-7 [RN]
889947-86-8 [RN]

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

NSC210795 [DBID]
ZINC01746319 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 284.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 126.1±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: 2.48
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 67.83
ACD/KOC (pH 5.5): 703.98
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 16.57
ACD/KOC (pH 7.4): 171.96
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) =  2.64

 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):  0.000832  (Modified Grain method)
    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):  1079
       log Kow used: 2.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.7 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.600
      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  ): 9.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  0.000977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  0.0725 

 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 :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.334 (BCF = 21.56)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.209E+005  hours   (1.754E+004 days)
    Half-Life from Model Lake : 4.592E+006  hours   (1.913E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0337          73.7         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 756 hr


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