ChemSpider 2D Image | N-(4-{[3-(Isobutylcarbamoyl)phenyl]carbamoyl}phenyl)-2-furamide | C23H23N3O4

N-(4-{[3-(Isobutylcarbamoyl)phenyl]carbamoyl}phenyl)-2-furamide

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID1637136

More details:

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

2-Furancarboxamide, N-[4-[[[3-[[(2-methylpropyl)amino]carbonyl]phenyl]amino]carbonyl]phenyl]- [ACD/Index Name]
N-(4-{[3-(Isobutylcarbamoyl)phenyl]carbamoyl}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-{[3-(Isobutylcarbamoyl)phenyl]carbamoyl}phenyl)-2-furamide [ACD/IUPAC Name]
N-(4-{[3-(Isobutylcarbamoyl)phényl]carbamoyl}phényl)-2-furamide [French] [ACD/IUPAC Name]
500262-18-0 [RN]
Furan-2-carboxylic acid [4-(3-isobutylcarbamoyl-phenylcarbamoyl)-phenyl]-amide
N-[4-({3-[(2-methylpropyl)carbamoyl]phenyl}carbamoyl)phenyl]furan-2-carboxamide
N-[4-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
N-[4-[[3-(isobutylcarbamoyl)phenyl]carbamoyl]phenyl]-2-furamide
N-{4-[({3-[(isobutylamino)carbonyl]phenyl}amino)carbonyl]phenyl}-2-furamide

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

MLS000088940 [DBID]
SMR000073189 [DBID]
ZINC02836431 [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: 487.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.9±25.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.28
    ACD/KOC (pH 5.5): 852.95
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.28
    ACD/KOC (pH 7.4): 852.94
    Polar Surface Area: 100 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 320.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-016  (Modified Grain method)
    Subcooled liquid VP: 1.94E-013 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):  5.902
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -16.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1850
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.8791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2163
 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):  2.59E-011 Pa (1.94E-013 mm Hg)
  Log Koa (Koawin est  ): 19.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+005 
       Octanol/air (Koa) model:  8.95E+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 =  66.4027 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.746E+004
      Log Koc:  4.989 

 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 = 1.717 (BCF = 52.18)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+015  hours   (5.31E+013 days)
    Half-Life from Model Lake :  1.39E+016  hours   (5.793E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       4.95e-005       3.87         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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