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ChemSpider 2D Image | 1-Iodo-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine | C16H14IN

1-Iodo-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine

  • Molecular FormulaC16H14IN
  • Average mass347.194 Da
  • Monoisotopic mass347.017090 Da
  • ChemSpider ID2340304

More details:

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

1-Iodo-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-1-iodo-5-methyl-, (±)-
5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-1-iodo-5-methyl- [ACD/Index Name]
6-Iod-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
6-Iodo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
6-Iodo-1-méthyl-16-azatétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
119493-70-8 [RN]
1-Iodo-MK 801
1-Iodo-MK-801
5H-Dibenzo[a,d]cyclohepten-5,10-imine,10,11-dihydro-1-iodo-5-methyl-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 387.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.4±27.9 °C
Index of Refraction: 1.686
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 14.91
ACD/KOC (pH 5.5): 79.76
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 447.24
ACD/KOC (pH 7.4): 2393.21
Polar Surface Area: 12 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 215.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-005 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):  37
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -5.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5522
   Biowin2 (Non-Linear Model)     :   0.0735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2442  (months      )
   Biowin4 (Primary Survey Model) :   3.2367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1581
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0896
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 9.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.000637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3546 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.912100 E-17 cm3/molecule-sec
      Half-Life =     1.256 Days (at 7E11 mol/cm3)
      Half-Life =     30.155 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.075E+004
      Log Koc:  4.784 

 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 = 2.229 (BCF = 169.5)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+004  hours   (764 days)
    Half-Life from Model Lake : 2.002E+005  hours   (8342 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0471          1.98         1000       
   Water     13              1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.39            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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