ChemSpider 2D Image | 3-Chloro-4-ethoxy-N-(2-furylmethyl)benzamide | C14H14ClNO3

3-Chloro-4-ethoxy-N-(2-furylmethyl)benzamide

  • Molecular FormulaC14H14ClNO3
  • Average mass279.719 Da
  • Monoisotopic mass279.066223 Da
  • ChemSpider ID769970

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

3-Chlor-4-ethoxy-N-(2-furylmethyl)benzamid [German] [ACD/IUPAC Name]
3-Chloro-4-ethoxy-N-(2-furylmethyl)benzamide [ACD/IUPAC Name]
3-Chloro-4-éthoxy-N-(2-furylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-4-ethoxy-N-(2-furanylmethyl)- [ACD/Index Name]
(3-chloro-4-ethoxyphenyl)-N-(2-furylmethyl)carboxamide
3-chloro-4-ethoxy-N-(furan-2-ylmethyl)benzamide
3-CHLORO-4-ETHOXY-N-[(FURAN-2-YL)METHYL]BENZAMIDE
3-Chloro-4-ethoxy-N-furan-2-ylmethyl-benzamide
428456-53-5 [RN]
AC1LH4CR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03846651 [DBID]
ZINC00452363 [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: 422.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 121.15
    ACD/KOC (pH 5.5): 1078.60
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 121.15
    ACD/KOC (pH 7.4): 1078.60
    Polar Surface Area: 51 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 225.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  16.56
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.8766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.0748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5895
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8627 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3543
      Log Koc:  3.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.993 (BCF = 98.51)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+007  hours   (1.79E+006 days)
    Half-Life from Model Lake : 4.685E+008  hours   (1.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000252        2.11         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.842           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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