ChemSpider 2D Image | 6-(3-Chloro-4-methoxyphenyl)-N-(2-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide | C23H26ClN5O2S

6-(3-Chloro-4-methoxyphenyl)-N-(2-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

  • Molecular FormulaC23H26ClN5O2S
  • Average mass472.003 Da
  • Monoisotopic mass471.149567 Da
  • ChemSpider ID11682659

More details:

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

5H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide, 6-(3-chloro-4-methoxyphenyl)-N-(2-ethylphenyl)-6,7-dihydro-3-propyl- [ACD/Index Name]
6-(3-Chlor-4-methoxyphenyl)-N-(2-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-carboxamid [German] [ACD/IUPAC Name]
6-(3-Chloro-4-methoxyphenyl)-N-(2-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide [ACD/IUPAC Name]
6-(3-Chloro-4-méthoxyphényl)-N-(2-éthylphényl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide [French] [ACD/IUPAC Name]
6-(3-Chloro-4-methoxy-phenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid (2-ethyl-phenyl)-amide
874587-76-5 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 128.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1600.68
ACD/KOC (pH 5.5): 6841.68
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1601.63
ACD/KOC (pH 7.4): 6845.78
Polar Surface Area: 106 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 343.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-012 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):  0.169
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -17.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.5950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6875  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3646
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0078
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 22.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  3.5E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5016 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.434E+006
      Log Koc:  6.536 

 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 = 2.732 (BCF = 538.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+016  hours   (1.071E+015 days)
    Half-Life from Model Lake : 2.803E+017  hours   (1.168E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       3.94e-008       2.3          1000       
   Water     3.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  5               3.89e+004    0          
     Persistence Time: 8.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement