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Search term: MF = 'C_{9}H_{9}ClO_{4}'
ChemSpider 2D Image | Methyl 5-chloro-2-hydroxy-4-methoxybenzoate | C9H9ClO4

Methyl 5-chloro-2-hydroxy-4-methoxybenzoate

  • Molecular FormulaC9H9ClO4
  • Average mass216.618 Da
  • Monoisotopic mass216.018936 Da
  • ChemSpider ID1363186

More details:

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

5-Chloro-2-hydroxy-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-hydroxy-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 5-chloro-2-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-5-chlor-2-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
171826-80-5 [RN]
5-chloro-2-hydroxy-4-methoxybenzoic acid methyl ester
5-Chloro-2-hydroxy-4-methoxy-benzoic acid methyl ester
AC1LVYIY
AGN-PC-0K8IW5
CTK6I9260
More...

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

AO-800/41069729 [DBID]
ZINC02028886 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 327.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 151.5±26.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.31
    ACD/KOC (pH 5.5): 1638.49
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 211.43
    ACD/KOC (pH 7.4): 1594.14
    Polar Surface Area: 56 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 161.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  195.8
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   1.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6943
   Biowin6 (MITI Non-Linear Model):   0.6432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5144
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 8.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  6.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.00514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6650 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.511E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.951  days   
  Kb Half-Life at pH 7:     319.508  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.863 (BCF = 73)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4332  hours   (180.5 days)
    Half-Life from Model Lake : 4.738E+004  hours   (1974 days)

 Removal In Wastewater Treatment:
    Total removal:               9.72  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           7.2          1000       
   Water     17.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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