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ChemSpider 2D Image | N-[4-(4-Acetamido-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]acetamide | C18H15N3O4

N-[4-(4-Acetamido-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]acetamide

  • Molecular FormulaC18H15N3O4
  • Average mass337.329 Da
  • Monoisotopic mass337.106262 Da
  • ChemSpider ID725627

More details:

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

Acetamide, N-[4-[4-(acetylamino)-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl]phenyl]- [ACD/Index Name]
N-[4-(4-Acetamido-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Acetamido-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(4-Acétamido-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
109804-64-0 [RN]
AC1LH1YQ
AGN-PC-0JWP1Z
CHEMBL1575164
N-[4-(4-acetamido-1,3-dioxoisoindol-2-yl)phenyl]acetamide
N-{4-[4-(acetylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]phenyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33365050 [DBID]
MLS000700690 [DBID]
SMR000226273 [DBID]
ZINC00353894 [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: 1.706
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 68.12
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.56
    ACD/KOC (pH 7.4): 68.12
    Polar Surface Area: 96 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 75.5±3.0 dyne/cm
    Molar Volume: 232.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-016  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  709.6
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -17.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0072
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0202
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  6.23E-011 Pa (4.67E-013 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+004 
       Octanol/air (Koa) model:  3.97E+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 =  11.4702 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.190 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    :  138.3
      Log Koc:  2.141 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+016  hours   (6.484E+014 days)
    Half-Life from Model Lake : 1.698E+017  hours   (7.074E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.12e-006       22.4         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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