ChemSpider 2D Image | 5-Iodo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C11H13IN2O

5-Iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC11H13IN2O
  • Average mass316.138 Da
  • Monoisotopic mass316.007263 Da
  • ChemSpider ID8059060

More details:

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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-9-iodo- [ACD/Index Name]
5-Iod-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
5-Iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
5-Iodo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
9-iodo-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
9-Iodo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CHEMBL62858

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

Density: 1.8±0.1 g/cm3
Boiling Point: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.698
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 173.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-007  (Modified Grain method)
    Subcooled liquid VP: 7.86E-006 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):  613.2
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49021 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9610
   Biowin2 (Non-Linear Model)     :   0.9106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1027
 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):  0.00105 Pa (7.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0937 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2324 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.737100 E-17 cm3/molecule-sec
      Half-Life =     1.555 Days (at 7E11 mol/cm3)
      Half-Life =     37.314 Hrs
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1488
      Log Koc:  3.173 

 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 = 0.388 (BCF = 2.444)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+009  hours   (8.589E+007 days)
    Half-Life from Model Lake : 2.249E+010  hours   (9.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.72e-006       2.07         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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