ChemSpider 2D Image | 2-amino-N-(4-acetamidophenyl)-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide | C13H14N4O3S

2-amino-N-(4-acetamidophenyl)-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide

  • Molecular FormulaC13H14N4O3S
  • Average mass306.340 Da
  • Monoisotopic mass306.078674 Da
  • ChemSpider ID2200145

More details:

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

2-amino-N-(4-acetamidophenyl)-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide
2-amino-N-(4-acetamidophenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
4H-1,3-Thiazine-6-carboxamide, N-[4-(acetylamino)phenyl]-2-amino-5,6-dihydro-4-oxo- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-amino-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [French] [ACD/IUPAC Name]
2-Amino-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid (4-acetylamino-phenyl)-amide
510725-29-8 [RN]
N-(4-acetamidophenyl)-2-amino-4-keto-5,6-dihydro-1,3-thiazine-6-carboxamide
N-(4-acetamidophenyl)-2-amino-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914470 [DBID]
EU-0080529 [DBID]
MLS000527269 [DBID]
SMR000117743 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 78.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.17
    ACD/LogD (pH 5.5): -1.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.56
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.56
    Polar Surface Area: 139 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 65.2±7.0 dyne/cm
    Molar Volume: 201.3±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  1.26e+004
       log Kow used: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4617e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.238E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -19.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0220
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8415
 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):  9.55E-009 Pa (7.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  314 
       Octanol/air (Koa) model:  2.93E+005 
   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 =  76.2904 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 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    :  2414
      Log Koc:  3.383 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+018  hours   (8.102E+016 days)
    Half-Life from Model Lake : 2.121E+019  hours   (8.839E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.63e-010       3.36         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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