ChemSpider 2D Image | 2-[(5-Chloro-2-methoxyphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide | C19H18ClN3O4S

2-[(5-Chloro-2-methoxyphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID2407005

More details:

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

2-[(5-Chlor-2-methoxyphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-carboxamid [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-methoxyphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [ACD/IUPAC Name]
2-[(5-Chloro-2-méthoxyphényl)amino]-N-(4-méthoxyphényl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [French] [ACD/IUPAC Name]
4H-1,3-Thiazine-6-carboxamide, 2-[(5-chloro-2-methoxyphenyl)amino]-5,6-dihydro-N-(4-methoxyphenyl)-4-oxo- [ACD/Index Name]
{2-[(5-chloro-2-methoxyphenyl)amino]-4-oxo(5,6-dihydro-1,3-thiazin-6-yl)}-N-(4-methoxyphenyl)carboxamide
2-(5-chloro-2-methoxyanilino)-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide
2-(5-Chloro-2-methoxy-phenylamino)-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid (4-methoxy-phenyl)-amide
2H-1,3-Benzoxazine-2,4(3H)-dione, 6-chloro-3-(4-ethylphenyl)- [ACD/Index Name]
667431-43-8 [RN]
6-Chloro-3-(4-ethylphenyl)-2H-1,3-benzoxazine-2,4(3H)-dione [ACD/IUPAC Name]

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

A3781/0160486 [DBID]
BAS 06911295 [DBID]
ZINC00804271 [DBID]

    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: 1.650
    Molar Refractivity: 108.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.81
    ACD/KOC (pH 5.5): 658.55
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.81
    ACD/KOC (pH 7.4): 658.56
    Polar Surface Area: 114 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 296.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  21.76
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -16.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.5773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7593  (months      )
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9636
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 18.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  2.14E+006 
   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 =  87.5587 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 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    :  6.183E+004
      Log Koc:  4.791 

 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 = 1.126 (BCF = 13.35)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+015  hours   (7.597E+013 days)
    Half-Life from Model Lake : 1.989E+016  hours   (8.288E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.43e-007       2.93         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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