ChemSpider 2D Image | 5-[(2-Fluorobenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile | C18H16FN3S

5-[(2-Fluorobenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

  • Molecular FormulaC18H16FN3S
  • Average mass325.403 Da
  • Monoisotopic mass325.104889 Da
  • ChemSpider ID4459935

More details:

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

2H-1,4-Ethano-1,5-naphthyridine-7-carbonitrile, 6-[[(2-fluorophenyl)methyl]thio]-3,4-dihydro- [ACD/Index Name]
5-[(2-Fluorbenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-carbonitril [German] [ACD/IUPAC Name]
5-[(2-Fluorobenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile [ACD/IUPAC Name]
5-[(2-Fluorobenzyl)sulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodéca-2,4,6-triène-4-carbonitrile [French] [ACD/IUPAC Name]
5-(2-Fluoro-benzylsulfanyl)-1,6-diaza-tricyclo[6.2.2.0*2,7*]dodeca-2,4,6-triene-4-carbonitrile
5-[(2-fluorophenyl)methylthio]-1,6-diazatricyclo[6.2.2.0<2,7>]dodeca-2,4,6-triene-4-carbonitrile
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
6-[(2-fluorobenzyl)thio]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

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

A3892/0165517 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 276.58
ACD/KOC (pH 5.5): 1947.39
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 276.58
ACD/KOC (pH 7.4): 1947.45
Polar Surface Area: 65 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 238.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-009  (Modified Grain method)
    Subcooled liquid VP: 4.41E-007 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):  1.895
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1156
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1420
 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):  5.88E-005 Pa (4.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  8.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5684 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.985E+005
      Log Koc:  5.298 

 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 = 2.363 (BCF = 230.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+008  hours   (6.323E+006 days)
    Half-Life from Model Lake : 1.655E+009  hours   (6.898E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       4.16e-005       2.53         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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