ChemSpider 2D Image | 3,5-Dichloro-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}benzamide | C19H18Cl2N2O3

3,5-Dichloro-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}benzamide

  • Molecular FormulaC19H18Cl2N2O3
  • Average mass393.264 Da
  • Monoisotopic mass392.069458 Da
  • ChemSpider ID20711311

More details:

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

3,5-Dichlor-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-{4-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}benzamide [ACD/IUPAC Name]
3,5-Dichloro-N-{4-[(tétrahydro-2-furanylméthyl)carbamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-[4-[[[(tetrahydro-2-furanyl)methyl]amino]carbonyl]phenyl]- [ACD/Index Name]
(3,5-dichlorophenyl)-N-{4-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}carboxamide
3,5-dichloro-N-(4-{[(oxolan-2-yl)methyl]carbamoyl}phenyl)benzamide
3,5-dichloro-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
3,5-dichloro-N-(4-{[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}phenyl)benzamide
3,5-dichloro-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
3,5-dichloro-N-{4-[(tetrahydrofuran-2-ylmethyl)carbamoyl]phenyl}benzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 482.74
    ACD/KOC (pH 5.5): 2901.38
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 482.72
    ACD/KOC (pH 7.4): 2901.29
    Polar Surface Area: 67 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 288.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.13E-011 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):  2.235
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.492E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2684
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7998  (months      )
   Biowin4 (Primary Survey Model) :   3.3508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3241
 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):  9.51E-009 Pa (7.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  2.16E+004 
   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 =  41.3567 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.104 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    :  511.2
      Log Koc:  2.709 

 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 = 2.166 (BCF = 146.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.953E+011  hours   (3.314E+010 days)
    Half-Life from Model Lake : 8.676E+012  hours   (3.615E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000154        6.21         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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