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Search term: 175136-04-6 (Found by approved synonym)
ChemSpider 2D Image | ETHYL 2-CHLORO-3,4-DIMETHOXYBENZOATE | C11H13ClO4

ETHYL 2-CHLORO-3,4-DIMETHOXYBENZOATE

  • Molecular FormulaC11H13ClO4
  • Average mass244.671 Da
  • Monoisotopic mass244.050232 Da
  • ChemSpider ID2055361

More details:

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

175136-04-6 [RN]
2-Chloro-3,4-diméthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-3,4-dimethoxy-, ethyl ester [ACD/Index Name]
ETHYL 2-CHLORO-3,4-DIMETHOXYBENZOATE [ACD/IUPAC Name]
Ethyl-2-chlor-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
[175136-04-6] [RN]
MFCD00085062 [MDL number]

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

Maybridge1_002113 [DBID]
ZINC00132445 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 330.5±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: 133.2±25.5 °C
    Index of Refraction: 1.510
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.75
    ACD/KOC (pH 5.5): 1043.91
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.75
    ACD/KOC (pH 7.4): 1043.91
    Polar Surface Area: 45 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 203.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  149.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.469E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8866
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7917
   Biowin6 (MITI Non-Linear Model):   0.7432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5581
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 7.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.00164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5509 E-12 cm3/molecule-sec
      Half-Life =     1.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.079E-002  L/mol-sec
  Kb Half-Life at pH 8:     113.314  days   
  Kb Half-Life at pH 7:       3.102  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.309 (BCF = 20.36)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      67.96  hours   (2.832 days)
    Half-Life from Model Lake :      872.5  hours   (36.36 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.33  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             34           1000       
   Water     21.5            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 933 hr

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