ChemSpider 2D Image | 2-[(8-Chloro-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide | C20H17ClN4O4S2

2-[(8-Chloro-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

  • Molecular FormulaC20H17ClN4O4S2
  • Average mass476.956 Da
  • Monoisotopic mass476.037964 Da
  • ChemSpider ID13154306

More details:

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

2-[(8-Chlor-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(8-Chloro-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(8-Chloro-6-méthyl-5,5-dioxydo-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(8-chloro-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)thio]-N-(3-methoxyphenyl)- [ACD/Index Name]
2-((8-chloro-6-methyl-5,5-dioxido-6H-benzo[c]pyrimido[4,5-e][1,2]thiazin-2-yl)thio)-N-(3-methoxyphenyl)acetamide
2-({12-chloro-9-methyl-8,8-dioxo-8λ6-thia-3,5,9-triazatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl}sulfanyl)-N-(3-methoxyphenyl)acetamide
2-[(8-chloro-6-methyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)thio]-N-(3-methoxyphenyl)acetamide
951513-73-8 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.47
ACD/KOC (pH 5.5): 1383.06
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.47
ACD/KOC (pH 7.4): 1383.03
Polar Surface Area: 135 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 85.3±5.0 dyne/cm
Molar Volume: 301.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  9.154
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.319 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -16.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.3369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8597  (months      )
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 18.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.16E+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 = 221.0362 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 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    :  8428
      Log Koc:  3.926 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+015  hours   (4.195E+013 days)
    Half-Life from Model Lake : 1.098E+016  hours   (4.576E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       1.04e-005       1.06         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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