ChemSpider 2D Image | 2-[3-(1H-Imidazol-1-yl)propyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione | C20H16N4O5

2-[3-(1H-Imidazol-1-yl)propyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H16N4O5
  • Average mass392.365 Da
  • Monoisotopic mass392.112061 Da
  • ChemSpider ID2996221

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-(1H-imidazol-1-yl)propyl]-5-(3-nitrophenoxy)- [ACD/Index Name]
2-[3-(1H-Imidazol-1-yl)propyl]-5-(3-nitrophenoxy)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(1H-Imidazol-1-yl)propyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(1H-Imidazol-1-yl)propyl]-5-(3-nitrophénoxy)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-imidazol-1-ylpropyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
2-(3-Imidazol-1-yl-propyl)-5-(3-nitro-phenoxy)-isoindole-1,3-dione
305358-22-9 [RN]
AC1MXLCW
AGN-PC-0KZRZM
AKOS003264953
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02363055 [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: 627.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 333.1±30.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 6.18
    ACD/KOC (pH 5.5): 49.95
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 124.63
    ACD/KOC (pH 7.4): 1007.68
    Polar Surface Area: 110 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 63.7±7.0 dyne/cm
    Molar Volume: 273.0±7.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-012 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):  0.4063
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3876
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1044  (months      )
   Biowin4 (Primary Survey Model) :   3.2504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2171
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 16.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  2.23E+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 =  60.1342 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 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    :  2073
      Log Koc:  3.317 

 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 = 2.487 (BCF = 306.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+011  hours   (1.302E+010 days)
    Half-Life from Model Lake :  3.41E+012  hours   (1.421E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0208          4.27         1000       
   Water     9.18            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  3.87            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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