ChemSpider 2D Image | Methyl 2-[(2-chloro-6-fluorobenzyl)amino]-4,5-dimethoxybenzoate | C17H17ClFNO4

Methyl 2-[(2-chloro-6-fluorobenzyl)amino]-4,5-dimethoxybenzoate

  • Molecular FormulaC17H17ClFNO4
  • Average mass353.773 Da
  • Monoisotopic mass353.083008 Da
  • ChemSpider ID7788765

More details:

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

2-[(2-Chloro-6-fluorobenzyl)amino]-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2-chloro-6-fluorophenyl)methyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-[(2-chloro-6-fluorobenzyl)amino]-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-[(2-chlor-6-fluorbenzyl)amino]-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]

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

ZINC08393607 [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: 462.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.4±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1391.92
ACD/KOC (pH 5.5): 6191.38
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1392.02
ACD/KOC (pH 7.4): 6191.82
Polar Surface Area: 57 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 271.6±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  0.5585
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2090
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0393
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  46.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3997 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1768
      Log Koc:  3.248 

 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 = 2.927 (BCF = 844.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+008  hours   (6.973E+006 days)
    Half-Life from Model Lake : 1.826E+009  hours   (7.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       1.33e-005       1.79         1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.87e+003 hr

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