ChemSpider 2D Image | 2-{[4-(2,4-Dichlorophenoxy)butanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide | C22H24Cl2N2O4

2-{[4-(2,4-Dichlorophenoxy)butanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID4116876

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

2-{[4-(2,4-Dichlorophenoxy)butanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
2-{[4-(2,4-Dichlorophénoxy)butanoyl]amino}-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
2-{[4-(2,4-Dichlorphenoxy)butanoyl]amino}-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 2-[[4-(2,4-dichlorophenoxy)-1-oxobutyl]amino]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-[4-(2,4-dichlorophenoxy)butanamido]-N-[(oxolan-2-yl)methyl]benzamide
2-[4-(2,4-dichlorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide
4-(2,4-dichlorophenoxy)-N-{2-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}butanamide
875117-28-5 [RN]
AC1NKBK4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43197629 [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: 695.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 374.2±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1076.65
    ACD/KOC (pH 5.5): 5151.81
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1076.65
    ACD/KOC (pH 7.4): 5151.81
    Polar Surface Area: 77 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 344.0±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-015  (Modified Grain method)
    Subcooled liquid VP: 4.18E-012 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):  0.08412
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -14.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3727
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1585
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0681
 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):  5.57E-010 Pa (4.18E-012 mm Hg)
  Log Koa (Koawin est  ): 19.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+003 
       Octanol/air (Koa) model:  9.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4017 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3363
      Log Koc:  3.527 

 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 = 3.123 (BCF = 1327)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+013  hours   (9.222E+011 days)
    Half-Life from Model Lake : 2.414E+014  hours   (1.006E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.5e-005        4.05         1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.37e+003 hr

    Click to predict properties on the Chemicalize site


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