ChemSpider 2D Image | MFCD01848206 | C16H13N3O4S

MFCD01848206

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID2151144

More details:

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

2H-1,4-Benzothiazine-2-acetamide, 3,4-dihydro-N-(4-nitrophenyl)-3-oxo- [ACD/Index Name]
MFCD01848206
N-(4-Nitrophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Nitrophenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide [ACD/IUPAC Name]
N-(4-Nitrophényl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acétamide [French] [ACD/IUPAC Name]
305373-30-2 [RN]
N-(4-nitrophenyl)-2-(3-oxo(2H,4H-benzo[e]1,4-thiazin-2-yl))acetamide
N-(4-Nitro-phenyl)-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamide
N-(4-nitrophenyl)-2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamide
N-(4-nitrophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

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

BIM-0037133.P001 [DBID]
CBMicro_037133 [DBID]
EU-0075154 [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: 675.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.5±30.1 °C
    Index of Refraction: 1.683
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.83
    ACD/KOC (pH 5.5): 562.82
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.83
    ACD/KOC (pH 7.4): 562.82
    Polar Surface Area: 129 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 238.7±3.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  29.03
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.7324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.6548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1161
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2117
 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):  6E-009 Pa (4.5E-011 mm Hg)
  Log Koa (Koawin est  ): 17.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  500 
       Octanol/air (Koa) model:  3.01E+004 
   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 =  56.1706 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.285 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    :  5251
      Log Koc:  3.720 

 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 = 1.085 (BCF = 12.15)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.608E+013  hours   (1.087E+012 days)
    Half-Life from Model Lake : 2.845E+014  hours   (1.185E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       9.2e-006        4.57         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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