ChemSpider 2D Image | ethyl 5-[(E)-(tert-butylimino)methyl]-4-chloro-3-methyl-1-benzofuran-2-carboxylate | C17H20ClNO3

ethyl 5-[(E)-(tert-butylimino)methyl]-4-chloro-3-methyl-1-benzofuran-2-carboxylate

  • Molecular FormulaC17H20ClNO3
  • Average mass321.799 Da
  • Monoisotopic mass321.113159 Da
  • ChemSpider ID630671

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzofurancarboxylic acid, 4-chloro-5-[(E)-[(1,1-dimethylethyl)imino]methyl]-3-methyl-, ethyl ester [ACD/Index Name]
4-Chloro-3-méthyl-5-{(E)-[(2-méthyl-2-propanyl)imino]méthyl}-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-chloro-3-methyl-5-{(E)-[(2-methyl-2-propanyl)imino]methyl}-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
ethyl 5-[(E)-(tert-butylimino)methyl]-4-chloro-3-methyl-1-benzofuran-2-carboxylate
Ethyl-4-chlor-3-methyl-5-{(E)-[(2-methyl-2-propanyl)imino]methyl}-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 5-((tert-butylimino)methyl)-4-chloro-3-methylbenzofuran-2-carboxylate
329059-60-1 [RN]
5-(tert-Butylimino-methyl)-4-chloro-3-methyl-benzofuran-2-carboxylic acid ethyl ester
ETHYL 5-[(1E)-(TERT-BUTYLIMINO)METHYL]-4-CHLORO-3-METHYL-1-BENZOFURAN-2-CARBOXYLATE
ethyl 5-[(tert-butylimino)methyl]-4-chloro-3-methyl-1-benzofuran-2-carboxylate
More...

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

CBDivE_012018 [DBID]
TimTec1_001340 [DBID]
ZINC00126452 [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: 420.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.4±28.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5568.46
    ACD/KOC (pH 5.5): 15553.54
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7130.35
    ACD/KOC (pH 7.4): 19916.10
    Polar Surface Area: 52 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 35.7±7.0 dyne/cm
    Molar Volume: 274.6±7.0 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):  391.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.6226
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.039E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4568
   Biowin2 (Non-Linear Model)     :   0.3446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1347  (months      )
   Biowin4 (Primary Survey Model) :   3.2251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5504
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.000729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.0551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0506 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.761E+004
      Log Koc:  4.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.057 (BCF = 1140)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1685  hours   (70.21 days)
    Half-Life from Model Lake : 1.853E+004  hours   (772.2 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           14.2         1000       
   Water     9.35            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement