ChemSpider 2D Image | 3-(2-Fluorophenyl)-6-oxo-8-(3,4,5-trimethoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile | C23H22FN3O4S

3-(2-Fluorophenyl)-6-oxo-8-(3,4,5-trimethoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

  • Molecular FormulaC23H22FN3O4S
  • Average mass455.502 Da
  • Monoisotopic mass455.131500 Da
  • ChemSpider ID4070206

More details:

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

2H,6H-Pyrido[2,1-b]-1,3,5-thiadiazine-9-carbonitrile, 3-(2-fluorophenyl)-3,4,7,8-tetrahydro-6-oxo-8-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-(2-Fluorophenyl)-6-oxo-8-(3,4,5-trimethoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile [ACD/IUPAC Name]
3-(2-Fluorophényl)-6-oxo-8-(3,4,5-triméthoxyphényl)-3,4,7,8-tétrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile [French] [ACD/IUPAC Name]
3-(2-Fluorphenyl)-6-oxo-8-(3,4,5-trimethoxyphenyl)-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazin-9-carbonitril [German] [ACD/IUPAC Name]
3-(2-fluorophenyl)-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
896088-71-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 638.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 340.2±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 118.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.13
    ACD/KOC (pH 5.5): 766.14
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.13
    ACD/KOC (pH 7.4): 766.15
    Polar Surface Area: 100 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 324.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 4.98E-011 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):  22.75
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.1741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5253
 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):  6.64E-009 Pa (4.98E-011 mm Hg)
  Log Koa (Koawin est  ): 11.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  452 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.5422 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.158 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.651E+004
      Log Koc:  4.562 

 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 = 0.667 (BCF = 4.647)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+008  hours   (1.921E+007 days)
    Half-Life from Model Lake :  5.03E+009  hours   (2.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0229          0.771        1000       
   Water     34.9            4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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