ChemSpider 2D Image | 7-Nitro-2H-1,4-benzothiazin-3(4H)-one | C8H6N2O3S

7-Nitro-2H-1,4-benzothiazin-3(4H)-one

  • Molecular FormulaC8H6N2O3S
  • Average mass210.210 Da
  • Monoisotopic mass210.009918 Da
  • ChemSpider ID328528

More details:

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

2H-1,4-Benzothiazin-3(4H)-one, 7-nitro- [ACD/Index Name]
7-Nitro-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]
7-Nitro-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
7-Nitro-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
21762-75-4 [RN]
7-nitro-2,4-dihydro-1,4-benzothiazin-3-one
7-NITRO-2H-BENZO[B][1,4]THIAZIN-3(4H)-ONE
7-nitro-3,4-dihydro-2H-1,4-benzothiazin-3-one
7-nitro-4H-1,4-benzothiazin-3-one
MFCD23379853 [MDL number]

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

AIDS137684 [DBID]
AIDS-137684 [DBID]
NCI60_014455 [DBID]
NSC642713 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H61050
      36/37/38 Alfa Aesar H61050
      H315-H319-H335 Alfa Aesar H61050
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61050
      Warning Alfa Aesar H61050

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

Density: 1.5±0.1 g/cm3
Boiling Point: 442.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.81
ACD/KOC (pH 5.5): 165.26
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.81
ACD/KOC (pH 7.4): 165.24
Polar Surface Area: 100 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 140.1±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 5.32E-006 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):  1191
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.971E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5526
   Biowin2 (Non-Linear Model)     :   0.5514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3522
 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):  0.000709 Pa (5.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4170 E-12 cm3/molecule-sec
      Half-Life =     1.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.58
      Log Koc:  1.947 

 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 = 0.312 (BCF = 2.05)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.597E+009  hours   (1.499E+008 days)
    Half-Life from Model Lake : 3.924E+010  hours   (1.635E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.42e-006       40           1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


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