Found 515 results

Search term: MF = 'C_{9}H_{9}ClO_{4}'
ChemSpider 2D Image | Methyl 3-chloro-2,4-dihydroxy-6-methylbenzoate | C9H9ClO4

Methyl 3-chloro-2,4-dihydroxy-6-methylbenzoate

  • Molecular FormulaC9H9ClO4
  • Average mass216.618 Da
  • Monoisotopic mass216.018936 Da
  • ChemSpider ID148662

More details:

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

253-782-2 [EINECS]
38103-07-0 [RN]
3-Chloro-2,4-dihydroxy-6-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-2,4-dihydroxy-6-methyl-, methyl ester [ACD/Index Name]
Methyl 3-chloro-2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
Methyl-3-chlor-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
BENZOIC ACID 3-CHLORO-2,4-DIHYDROXY-6-METHYL-,METHYL ESTER
methyl 3-chloro-4-hydroxy-6-methylsalicylate
MFCD24714032

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 141.5±26.5 °C
Index of Refraction: 1.591
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.99
ACD/KOC (pH 5.5): 1148.98
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 27.67
ACD/KOC (pH 7.4): 235.56
Polar Surface Area: 67 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 152.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  201.1
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2120.6 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 :   3.87E-010  atm-m3/mole
   Group Method:   2.50E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.521E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9225
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5961
   Biowin6 (MITI Non-Linear Model):   0.4807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2203
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.1291 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579.3
      Log Koc:  2.763 

 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 = 1.853 (BCF = 71.24)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+006  hours   (9.278E+004 days)
    Half-Life from Model Lake : 2.429E+007  hours   (1.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00289         1.83         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.577           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement