ChemSpider 2D Image | Ethyl 2H-1,4-benzothiazin-3-ylacetate | C12H13NO2S

Ethyl 2H-1,4-benzothiazin-3-ylacetate

  • Molecular FormulaC12H13NO2S
  • Average mass235.302 Da
  • Monoisotopic mass235.066696 Da
  • ChemSpider ID324800

More details:

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

2H-1,4-Benzothiazin-3-ylacétate d'éthyle [French] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-3-acetic acid, ethyl ester [ACD/Index Name]
885459-18-7 [RN]
ethyl 2-(2H-1,4-benzothiazin-3-yl)acetate
Ethyl 2H-1,4-benzothiazin-3-ylacetate [ACD/IUPAC Name]
Ethyl-2H-1,4-benzothiazin-3-ylacetat [German] [ACD/IUPAC Name]
(4H-Benzo[1,4]thiazin-3-ylidene)-acetic acid ethyl ester
MFCD02672959 [MDL number]

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

AIDS134913 [DBID]
AIDS-134913 [DBID]
NCI60_011292 [DBID]
NSC633956 [DBID]
ZINC03886580 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.4±27.9 °C
Index of Refraction: 1.604
Molar Refractivity: 65.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.94
ACD/KOC (pH 5.5): 791.94
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.57
ACD/KOC (pH 7.4): 798.27
Polar Surface Area: 64 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 190.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  55.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.211 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -5.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8097
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5077
   Biowin6 (MITI Non-Linear Model):   0.4438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4786
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 8.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7685 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2869
      Log Koc:  3.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.742 (BCF = 55.25)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+004  hours   (569.6 days)
    Half-Life from Model Lake : 1.493E+005  hours   (6220 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.504           10.4         1000       
   Water     21.2            360          1000       
   Soil      77.9            720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 569 hr

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