ChemSpider 2D Image | 7-Methoxy-1,4-benzothiazin-3(4H)-one | C9H9NO2S

7-Methoxy-1,4-benzothiazin-3(4H)-one

  • Molecular FormulaC9H9NO2S
  • Average mass195.238 Da
  • Monoisotopic mass195.035400 Da
  • ChemSpider ID357554

More details:

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

22726-30-3 [RN]
2H-1,4-Benzothiazin-3(4H)-one, 7-methoxy- [ACD/Index Name]
7-Methoxy-1,4-benzothiazin-3(4H)-one
7-Methoxy-2H-1,4-benzothiazin-3(4H)-on [German] [ACD/IUPAC Name]
7-Methoxy-2H-1,4-benzothiazin-3(4H)-one [ACD/IUPAC Name]
7-Méthoxy-2H-1,4-benzothiazin-3(4H)-one [French] [ACD/IUPAC Name]
MFCD02660686 [MDL number]
[22726-30-3] [RN]
7-METHOXY 2H[1,4]BENZOTHIAZIN 3(4H)-ONE
7-Methoxy-1,4-benzothiazin-3-one
More...

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

647500_ALDRICH [DBID]
AN-829/13872064 [DBID]
NSC718741 [DBID]
ZINC00058272 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      183-187 °C (Literature) Indofine [25-024]
      183-187 °C Alfa Aesar H27837
      185 °C Jean-Claude Bradley Open Melting Point Dataset 6232
      182-184 °C Alfa Aesar H27837
      183-187 °C (Literature) Indofine [25-024] , [25-024]
      183-187 °C Sigma-Aldrich ALDRICH-647500
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27837
      36/37/38 Alfa Aesar H27837
      H315-H319-H335 Alfa Aesar H27837
      IRRITANT Alfa Aesar H27837
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27837
      Warning Alfa Aesar H27837
      WARNING: May cause irritation, skin or lung sensitization. Alfa Aesar H27837

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

Density: 1.3±0.1 g/cm3
Boiling Point: 395.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.1±27.9 °C
Index of Refraction: 1.601
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.64
ACD/KOC (pH 5.5): 176.18
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.64
ACD/KOC (pH 7.4): 176.21
Polar Surface Area: 64 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 152.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-005 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):  4564
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1165.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.681E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -9.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9967
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4980
   Biowin6 (MITI Non-Linear Model):   0.4291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0397
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8172 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.67
      Log Koc:  1.738 

 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 = 0.207 (BCF = 1.611)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.318E+008  hours   (9.656E+006 days)
    Half-Life from Model Lake : 2.528E+009  hours   (1.053E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.55e-005       3.26         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


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