ChemSpider 2D Image | N-(2-Furylmethyl)-2-[(phenylcarbamoyl)amino]benzamide | C19H17N3O3

N-(2-Furylmethyl)-2-[(phenylcarbamoyl)amino]benzamide

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID781353

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

2-[[anilino(oxo)methyl]amino]-N-(2-furanylmethyl)benzamide
Benzamide, N-(2-furanylmethyl)-2-[[(phenylamino)carbonyl]amino]- [ACD/Index Name]
N-(2-Furylmethyl)-2-[(phenylcarbamoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[(phenylcarbamoyl)amino]benzamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[(phénylcarbamoyl)amino]benzamide [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-2-[(phenylcarbamoyl)amino]benzamide
2-[(anilinocarbonyl)amino]-N-(2-furylmethyl)benzamide
304650-79-1 [RN]
N-(furan-2-ylmethyl)-2-(phenylcarbamoylamino)benzamide
N-[(FURAN-2-YL)METHYL]-2-[(PHENYLCARBAMOYL)AMINO]BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000099301 [DBID]
SMR000073580 [DBID]
ZINC00470050 [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: 471.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±25.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.83
    ACD/KOC (pH 5.5): 1619.81
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.82
    ACD/KOC (pH 7.4): 1619.78
    Polar Surface Area: 83 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 253.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 7.18E-010 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):  3.714
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -15.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1160
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6661
 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):  9.57E-008 Pa (7.18E-010 mm Hg)
  Log Koa (Koawin est  ): 19.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.3 
       Octanol/air (Koa) model:  5.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5103 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+004
      Log Koc:  4.098 

 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 = 2.285 (BCF = 192.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+014  hours   (5.529E+012 days)
    Half-Life from Model Lake : 1.448E+015  hours   (6.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.17e-007       1.34         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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