ChemSpider 2D Image | 2-(3-Azidopropyl)-1H-isoindole-1,3(2H)-dione | C11H10N4O2

2-(3-Azidopropyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID162094

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(3-azidopropyl)- [ACD/Index Name]
2-(3-Azidopropyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Azidopropyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Azidopropyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
88192-21-6 [RN]
1H-ISOINDOLE-1,3(2H)-DIONE,2-(3-AZIDOPROPYL)-
2-(3-azidopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(3-Azidopropyl)isoindole-1,3-dione
MFCD13480971

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.48
    ACD/KOC (pH 5.5): 343.37
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.48
    ACD/KOC (pH 7.4): 343.37
    Polar Surface Area: 50 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.24E-011 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):  1e+006
       log Kow used: -3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.91  (KowWin est)
  Log Kaw used:  -14.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.4317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.1066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  5.65E-009 Pa (4.24E-011 mm Hg)
  Log Koa (Koawin est  ): 10.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  531 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0212 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.575 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    :  10
      Log Koc:  1.000 

 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: -3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+013  hours   (8.939E+011 days)
    Half-Life from Model Lake :  2.34E+014  hours   (9.752E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.22e-005       11.2         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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