Found 1323 results

Search term: MF = 'C_{19}H_{17}ClN_{4}O_{2}S'
ChemSpider 2D Image | (4-Chlorophenyl)[6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone | C19H17ClN4O2S

(4-Chlorophenyl)[6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

  • Molecular FormulaC19H17ClN4O2S
  • Average mass400.882 Da
  • Monoisotopic mass400.076080 Da
  • ChemSpider ID3292900

More details:

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

(4-Chlorophenyl)[6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone [ACD/IUPAC Name]
(4-Chlorophényl)[6-(4-méthoxyphényl)-3-méthyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)[6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)[6,7-dihydro-6-(4-methoxyphenyl)-3-methyl-5H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazin-7-yl]- [ACD/Index Name]
(4-Chloro-phenyl)-[6-(4-methoxy-phenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-methanone
4-chlorophenyl 6-(4-methoxyphenyl)-3-methyl(5H-1,2,4-triazolo[3,4-b]1,3,4-thiadiazaperhydroin-7-yl) ketone

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

A3754/0159179 [DBID]
IFLab1_005220 [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: 637.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.77
ACD/KOC (pH 5.5): 1486.92
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.88
ACD/KOC (pH 7.4): 1487.76
Polar Surface Area: 94 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 275.1±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  2.686
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.282 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -14.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9512  (months      )
   Biowin4 (Primary Survey Model) :   3.0904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0510
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9223
 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):  6.4E-007 Pa (4.8E-009 mm Hg)
  Log Koa (Koawin est  ): 18.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69 
       Octanol/air (Koa) model:  7.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5164 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.582E+005
      Log Koc:  5.554 

 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 = 1.211 (BCF = 16.27)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.843E+013  hours   (1.601E+012 days)
    Half-Life from Model Lake : 4.193E+014  hours   (1.747E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       4.06e-008       2.28         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement