ChemSpider 2D Image | N-(2-Chlorophenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide | C19H16ClNO4

N-(2-Chlorophenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID931010

More details:

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

2-Furancarboxamide, N-(2-chlorophenyl)-5-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
N-(2-Chlorophenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-5-[(2-méthoxyphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-5-[(2-methoxyphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
5-(2-Methoxy-phenoxymethyl)-furan-2-carboxylic acid (2-chloro-phenyl)-amide
N-(2-chlorophenyl){5-[(2-methoxyphenoxy)methyl](2-furyl)}carboxamide
N-(2-CHLOROPHENYL)-5-(2-METHOXYPHENOXYMETHYL)FURAN-2-CARBOXAMIDE
N-(2-chlorophenyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide

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

BAS 08302606 [DBID]
ZINC00812267 [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: 430.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.4±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.97
ACD/KOC (pH 5.5): 3193.49
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 551.95
ACD/KOC (pH 7.4): 3193.39
Polar Surface Area: 61 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 271.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  9.214
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.766E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8688
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8192
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4926 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6771
      Log Koc:  3.831 

 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 = 1.807 (BCF = 64.12)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.343E+009  hours   (1.81E+008 days)
    Half-Life from Model Lake : 4.738E+010  hours   (1.974E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       9.58e-005       2.13         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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