ChemSpider 2D Image | tioxidazole | C12H14N2O3S

tioxidazole

  • Molecular FormulaC12H14N2O3S
  • Average mass266.316 Da
  • Monoisotopic mass266.072510 Da
  • ChemSpider ID65130

More details:

Featured data source
The Merck Index Online

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

(6-Propoxy-1,3-benzothiazol-2-yl)carbamate de méthyle [French] [ACD/IUPAC Name]
(6-Propoxy-2-benzothiazolyl)carbamic Acid Methyl Ester
262-854-2 [EINECS]
61570-90-9 [RN]
Carbamic acid, (6-propoxy-2-benzothiazolyl)-, methyl ester
Carbamic acid, N-(6-propoxy-2-benzothiazolyl)-, methyl ester [ACD/Index Name]
Methyl (6-propoxy-1,3-benzothiazol-2-yl)carbamate [ACD/IUPAC Name]
methyl (6-propoxybenzo[d]thiazol-2-yl)carbamate
Methyl 6-Propoxy-2-benzothiazolylcarbamate
Methyl-(6-propoxy-1,3-benzothiazol-2-yl)carbamat [German] [ACD/IUPAC Name]
More...

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

4392 [DBID]
Sch 21480 [DBID]
BAS 00327156 [DBID]
ChemDiv1_000106 [DBID]
ChemDivAM_000281 [DBID]
Sch-21480 [DBID]
ZINC01842639 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 112.88
ACD/KOC (pH 5.5): 1016.66
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 35.35
ACD/KOC (pH 7.4): 318.41
Polar Surface Area: 89 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 202.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  12.25
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1959
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6206
 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):  0.00236 Pa (1.77E-005 mm Hg)
  Log Koa (Koawin est  ): 14.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0439 
       Mackay model           :  0.0923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5367 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3927
      Log Koc:  3.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.180 (BCF = 151.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+009  hours   (2.52E+008 days)
    Half-Life from Model Lake : 6.597E+010  hours   (2.749E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.22e-006       1.83         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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