ChemSpider 2D Image | 4-[(E)-(2-Iodobenzylidene)amino]-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione | C17H15IN2O2

4-[(E)-(2-Iodobenzylidene)amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

  • Molecular FormulaC17H15IN2O2
  • Average mass406.218 Da
  • Monoisotopic mass406.017822 Da
  • ChemSpider ID4499533

  • Double-bond stereo - Double-bond stereo

More details:

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

4,7-Ethano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[[(1E)-(2-iodophenyl)methylene]amino]- [ACD/Index Name]
4-[(E)-(2-Iodbenzyliden)amino]-4-azatricyclo[5.2.2.02,6]undec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4-[(E)-(2-Iodobenzylidene)amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione [ACD/IUPAC Name]
4-[(E)-(2-Iodobenzylidène)amino]-4-azatricyclo[5.2.2.02,6]undéc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
2-{[(E)-(2-iodophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
noname

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

BIM-0029687.P001 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 493.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±31.5 °C
Index of Refraction: 1.778
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 50 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 219.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.39E-009 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):  2.212
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2045
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 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):  5.85E-007 Pa (4.39E-009 mm Hg)
  Log Koa (Koawin est  ): 10.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2594 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.695E+004
      Log Koc:  4.672 

 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 = 2.097 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.916E+005  hours   (4.132E+004 days)
    Half-Life from Model Lake : 1.082E+007  hours   (4.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0364          0.879        1000       
   Water     17.4            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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