Found 35 results

Search term: MF = 'C_{18}H_{20}N_{2}O_{6}S_{3}'
ChemSpider 2D Image | 4-Methoxy-N-[(2Z)-3-(2-methoxyethyl)-6-(methylsulfonyl)-1,3-benzothiazol-2(3H)-ylidene]benzenesulfonamide | C18H20N2O6S3

4-Methoxy-N-[(2Z)-3-(2-methoxyethyl)-6-(methylsulfonyl)-1,3-benzothiazol-2(3H)-ylidene]benzenesulfonamide

  • Molecular FormulaC18H20N2O6S3
  • Average mass456.556 Da
  • Monoisotopic mass456.048340 Da
  • ChemSpider ID20891556

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methoxy-N-[(2Z)-3-(2-methoxyethyl)-6-(methylsulfonyl)-1,3-benzothiazol-2(3H)-yliden]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[(2Z)-3-(2-methoxyethyl)-6-(methylsulfonyl)-1,3-benzothiazol-2(3H)-ylidene]benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-[(2Z)-3-(2-méthoxyéthyl)-6-(méthylsulfonyl)-1,3-benzothiazol-2(3H)-ylidène]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-[(2Z)-3-(2-methoxyethyl)-6-(methylsulfonyl)-2(3H)-benzothiazolylidene]- [ACD/Index Name]
(Z)-4-methoxy-N-(3-(2-methoxyethyl)-6-(methylsulfonyl)benzo[d]thiazol-2(3H)-ylidene)benzenesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.0±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.47
ACD/KOC (pH 5.5): 235.63
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.47
ACD/KOC (pH 7.4): 235.63
Polar Surface Area: 144 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 317.6±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 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):  427.2
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -13.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3147
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1235  (months      )
   Biowin4 (Primary Survey Model) :   3.2564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2918
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9703 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1136
      Log Koc:  3.055 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+012  hours   (8.044E+010 days)
    Half-Life from Model Lake : 2.106E+013  hours   (8.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000109        4.01         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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