ChemSpider 2D Image | N-(4-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phenyl)-2-furamide | C22H17N3O5

N-(4-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phenyl)-2-furamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID884187

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

2H-Isoindole-2-propanamide, N-[4-[(2-furanylcarbonyl)amino]phenyl]-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(4-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phenyl)-2-furamide [ACD/IUPAC Name]
N-(4-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phényl)-2-furamide [French] [ACD/IUPAC Name]
667435-42-9 [RN]
AC1LJLDO
AGN-PC-0JZJI6
AKOS003335557
CBKinase1_002678
CBKinase1_015078
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41971034 [DBID]
ZINC00692799 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 580.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±27.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.79
    ACD/KOC (pH 5.5): 375.97
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.80
    ACD/KOC (pH 7.4): 376.02
    Polar Surface Area: 109 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 73.4±3.0 dyne/cm
    Molar Volume: 279.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-018  (Modified Grain method)
    Subcooled liquid VP: 8.89E-015 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):  47.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.726E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -19.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.9348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0455
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2974
 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):  1.19E-012 Pa (8.89E-015 mm Hg)
  Log Koa (Koawin est  ): 21.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+006 
       Octanol/air (Koa) model:  1.34E+009 
   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 =  74.9602 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 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    :  1.714E+004
      Log Koc:  4.234 

 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 = 0.914 (BCF = 8.205)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+018  hours   (8.672E+016 days)
    Half-Life from Model Lake : 2.271E+019  hours   (9.46E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.05e-006       3.42         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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