ChemSpider 2D Image | 5-[1-(3,4-Dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one | C22H23N3O4S

5-[1-(3,4-Dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one

  • Molecular FormulaC22H23N3O4S
  • Average mass425.501 Da
  • Monoisotopic mass425.140930 Da
  • ChemSpider ID393684
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6R)-5-[1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydro-6-chinolinyl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-on [German] [ACD/IUPAC Name]
(6R)-5-[1-(3,4-Diméthoxybenzoyl)-1,2,3,4-tétrahydro-6-quinoléinyl]-6-méthyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one [French] [ACD/IUPAC Name]
(6R)-5-[1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one [ACD/IUPAC Name]
2H-1,3,4-Thiadiazin-2-one, 5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]-3,6-dihydro-6-methyl-, (6R)- [ACD/Index Name]
5-[1-(3,4-Dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one
(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
(6R)-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
147527-31-9 [RN]
5-[1-(3,4-Dimethoxy-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-6(R)-methyl-3,6-dihydro-[1,3,4]thiadiazin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EMD-57033 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.32
ACD/KOC (pH 5.5): 481.96
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.28
ACD/KOC (pH 7.4): 481.54
Polar Surface Area: 106 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 312.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.723
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.019E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0189
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0884  (months      )
   Biowin4 (Primary Survey Model) :   3.5935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4419
 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):  2.39E-010 Pa (1.79E-012 mm Hg)
  Log Koa (Koawin est  ): 13.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.6986 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.306E+004
      Log Koc:  4.363 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.162E+008  hours   (2.567E+007 days)
    Half-Life from Model Lake : 6.722E+009  hours   (2.801E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0265          0.965        1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.62            1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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