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Search term: MF = 'C_{19}H_{17}FN_{4}OS'
ChemSpider 2D Image | 5-Amino-N-(4-fluorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraene-6-carboxamide | C19H17FN4OS

5-Amino-N-(4-fluorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

  • Molecular FormulaC19H17FN4OS
  • Average mass368.428 Da
  • Monoisotopic mass368.110718 Da
  • ChemSpider ID4157077

More details:

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

2H-1,4-Ethanothieno[2,3-b][1,5]naphthyridine-7-carboxamide, 8-amino-N-(4-fluorophenyl)-3,4-dihydro- [ACD/Index Name]
5-Amino-N-(4-fluorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide [ACD/IUPAC Name]
5-Amino-N-(4-fluorophényl)-7-thia-1,9-diazatétracyclo[9.2.2.02,10.04,8]pentadéca-2(10),3,5,8-tétraène-6-carboxamide [French] [ACD/IUPAC Name]
5-Amino-N-(4-fluorphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraen-6-carboxamid [German] [ACD/IUPAC Name]
(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0<2,10>.0<4,8>]pentadeca-2(10),3,5,8-tetraen-6-yl)-N-(4-fluorophenyl)carboxamide
7-Thia-1,9-diazatetracyclo[9.2.2.0(2,10).0(4,8)]pentadeca-2(10),3,5,8-tetraene-6-carboxamide, 5-amino-N-(4-fluorophenyl)-
8-amino-N-(4-fluorophenyl)-3,4-dihydro-2H-1,4-ethanothieno[2,3-b][1,5]naphthyridine-7-carboxamide
8-amino-N-(4-fluorophenyl)-3,4-dihydro-2H-1,4-ethanothieno[2,3-b]-1,5-naphthyridine-7-carboxamide

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

A3833/0162745 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.749
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 44.30
ACD/KOC (pH 5.5): 315.21
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 250.26
ACD/KOC (pH 7.4): 1780.70
Polar Surface Area: 99 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 245.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  49.97
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2670.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -16.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0791
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5252
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  2.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7603 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+005
      Log Koc:  5.020 

 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 = 1.087 (BCF = 12.21)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+015  hours   (7.602E+013 days)
    Half-Life from Model Lake :  1.99E+016  hours   (8.293E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.72e-009       1.48         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

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