ChemSpider 2D Image | 4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide | C22H21N3O4

4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide

  • Molecular FormulaC22H21N3O4
  • Average mass391.420 Da
  • Monoisotopic mass391.153198 Da
  • ChemSpider ID3046014

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

4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide [ACD/IUPAC Name]
4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(cyclohexylcarbonyl)amino]-N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
4-(Cyclohexanecarbonyl-amino)-N-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzamide
4-(cyclohexanecarbonylamino)-N-(1,3-dioxoisoindol-2-yl)benzamide
443637-07-8 [RN]
AC1MXPY2
AGN-PC-0L0IXZ
AN-329/41006812
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04545278 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.61
    ACD/KOC (pH 5.5): 466.86
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.26
    ACD/KOC (pH 7.4): 462.49
    Polar Surface Area: 96 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 284.7±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-018  (Modified Grain method)
    Subcooled liquid VP: 1.93E-014 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):  3.574
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -17.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.5354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5219
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0558
 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):  2.57E-012 Pa (1.93E-014 mm Hg)
  Log Koa (Koawin est  ): 21.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  3.33E+008 
   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 =  47.9692 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.676 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    :  1.263E+004
      Log Koc:  4.101 

 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 = 1.992 (BCF = 98.21)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+016  hours   (8.453E+014 days)
    Half-Life from Model Lake : 2.213E+017  hours   (9.221E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       5.12e-005       5.35         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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