ChemSpider 2D Image | 8-(2-Chlorophenyl)-3-methyl-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile | C15H14ClN3OS

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

  • Molecular FormulaC15H14ClN3OS
  • Average mass319.809 Da
  • Monoisotopic mass319.054596 Da
  • ChemSpider ID4152314

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, 8-(2-chlorophenyl)-3,4,7,8-tetrahydro-3-methyl-6-oxo- [ACD/Index Name]
8-(2-Chlorophenyl)-3-methyl-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile [ACD/IUPAC Name]
8-(2-Chlorophényl)-3-méthyl-6-oxo-3,4,7,8-tétrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile [French] [ACD/IUPAC Name]
8-(2-Chlorphenyl)-3-methyl-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazin-9-carbonitril [German] [ACD/IUPAC Name]
582310-73-4 [RN]
7-(2-Chloro-phenyl)-3-methyl-5-oxo-3,4,6,7-tetrahydro-2H,5H-1-thia-3,4a-diaza-naphthalene-8-carbonitrile
8-(2-chlorophenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.4±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 39.91
    ACD/KOC (pH 5.5): 476.18
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 43.21
    ACD/KOC (pH 7.4): 515.47
    Polar Surface Area: 73 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 222.5±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.8E-008 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):  1641
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60857 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 :   3.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -6.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8196  (months      )
   Biowin4 (Primary Survey Model) :   3.0047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0370
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1116
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 7.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  6.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.000515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9688 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   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): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7021
      Log Koc:  3.846 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+005  hours   (1.232E+004 days)
    Half-Life from Model Lake : 3.227E+006  hours   (1.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0702          1.29         1000       
   Water     52.7            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


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