ChemSpider 2D Image | ETHYL 4-[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-AMIDO]BENZOATE | C21H18ClNO4

ETHYL 4-[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-AMIDO]BENZOATE

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID2166711

More details:

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

4-{[5-(3-Chloro-2-méthylphényl)-2-furoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5-(3-chloro-2-methylphenyl)-2-furanyl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
ETHYL 4-[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-AMIDO]BENZOATE
Ethyl 4-{[5-(3-chloro-2-methylphenyl)-2-furoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[5-(3-chlor-2-methylphenyl)-2-furoyl]amino}benzoat [German] [ACD/IUPAC Name]
347335-78-8 [RN]
4-{[5-(3-Chloro-2-methyl-phenyl)-furan-2-carbonyl]-amino}-benzoic acid ethyl ester
ethyl 4-({[5-(3-chloro-2-methylphenyl)furan-2-yl]carbonyl}amino)benzoate
ethyl 4-(5-(3-chloro-2-methylphenyl)furan-2-carboxamido)benzoate
ethyl 4-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]benzoate

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

EU-0074386 [DBID]
NCGC00099021-01 [DBID]
ZINC04512677 [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: 464.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.5±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5560.06
    ACD/KOC (pH 5.5): 16684.76
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5559.96
    ACD/KOC (pH 7.4): 16684.45
    Polar Surface Area: 69 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 299.0±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  0.07752
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.4945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2464
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9884 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.757E+004
      Log Koc:  4.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.534 (BCF = 3423)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+009  hours   (7.297E+007 days)
    Half-Life from Model Lake :  1.91E+010  hours   (7.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00169         4.58         1000       
   Water     4.08            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement