ChemSpider 2D Image | 4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene | C17H14N2S

4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID167037

More details:

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

4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
4-Isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
4-Isothiocyanato-1-méthyl-16-azatétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-3-isothiocyanato-5-methyl- [ACD/Index Name]
149818-12-2 [RN]
3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
3-Ncs-dizocilpine
MK-801 3-isothiocyanate
MK801-Ncs-3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 135.62
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 738.86
ACD/KOC (pH 7.4): 3515.18
Polar Surface Area: 56 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 214.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  166.7
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -5.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5849
   Biowin2 (Non-Linear Model)     :   0.1740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0132
 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):  0.000809 Pa (6.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.000466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.0359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9083 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.684E+004
      Log Koc:  4.226 

 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 = 2.005 (BCF = 101.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+004  hours   (976.1 days)
    Half-Life from Model Lake : 2.557E+005  hours   (1.065E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0475          1.24         1000       
   Water     17.2            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.28            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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