ChemSpider 2D Image | Methyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5-dimethoxybenzoate | C20H21Cl2NO6

Methyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5-dimethoxybenzoate

  • Molecular FormulaC20H21Cl2NO6
  • Average mass442.290 Da
  • Monoisotopic mass441.074585 Da
  • ChemSpider ID1656389

More details:

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

2-{[4-(2,4-Dichlorophénoxy)butanoyl]amino}-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-(2,4-dichlorophenoxy)-1-oxobutyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-{[4-(2,4-dichlorphenoxy)butanoyl]amino}-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-4,5-dimethoxy-benzoic acid methyl ester
709010-79-7 [RN]
methyl 2-(4-(2,4-dichlorophenoxy)butanamido)-4,5-dimethoxybenzoate
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4,5-dimethoxybenzoate

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

ZINC02862643 [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: 628.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3208.22
    ACD/KOC (pH 5.5): 11255.85
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3208.22
    ACD/KOC (pH 7.4): 11255.84
    Polar Surface Area: 83 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 333.7±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-012  (Modified Grain method)
    Subcooled liquid VP: 8.33E-010 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):  0.1127
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -13.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6553
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4683
 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):  1.11E-007 Pa (8.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  7.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3842 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6675
      Log Koc:  3.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.060 (BCF = 1147)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+012  hours   (8.8E+010 days)
    Half-Life from Model Lake : 2.304E+013  hours   (9.6E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.48e-006       4.12         1000       
   Water     3.09            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 9.19e+003 hr

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