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Search term: MF = 'C_{12}H_{14}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 2-Sulfamoyl-1,3-benzothiazol-6-yl pivalate | C12H14N2O4S2

2-Sulfamoyl-1,3-benzothiazol-6-yl pivalate

  • Molecular FormulaC12H14N2O4S2
  • Average mass314.381 Da
  • Monoisotopic mass314.039490 Da
  • ChemSpider ID119121

More details:

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

2-sulfamoyl-1,3-benzothiazol-6-yl 2,2-dimethylpropanoate
2-Sulfamoyl-1,3-benzothiazol-6-yl pivalate [ACD/IUPAC Name]
2-Sulfamoyl-1,3-benzothiazol-6-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 2-sulfamoyl-1,3-benzothiazol-6-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 2-(aminosulfonyl)-6-benzothiazolyl ester [ACD/Index Name]
(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,2-dimethylpropanoate
(2-Sulfamoyl-6-benzothiazolyl)-2,2-dimethylpropionate
2,2-Dimethyl-propionic acid 2-sulfamoyl-benzothiazol-6-yl ester
86394-94-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL312593/

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

L 645151 [DBID]
L-645151 [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: 494.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±26.5 °C
Index of Refraction: 1.616
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.11
ACD/KOC (pH 5.5): 359.34
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 22.74
ACD/KOC (pH 7.4): 312.95
Polar Surface Area: 136 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 222.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-009  (Modified Grain method)
    Subcooled liquid VP: 3.88E-007 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):  79.72
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.648E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -10.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5881
   Biowin2 (Non-Linear Model)     :   0.7111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1487
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  2.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8044 E-12 cm3/molecule-sec
      Half-Life =     5.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1728
      Log Koc:  3.237 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.314E-002  L/mol-sec
  Kb Half-Life at pH 8:     127.052  days   
  Kb Half-Life at pH 7:       3.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.196 (BCF = 15.72)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+009  hours   (5.243E+007 days)
    Half-Life from Model Lake : 1.373E+010  hours   (5.72E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.69e-005       142          1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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