ChemSpider 2D Image | 3-(4-Methoxyphenyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide | C18H18N2O4S2

3-(4-Methoxyphenyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1085118

More details:

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

3-(4-Methoxyphenyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-N-[6-(méthylsulfonyl)-1,3-benzothiazol-2-yl]propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-methoxy-N-[6-(methylsulfonyl)-2-benzothiazolyl]- [ACD/Index Name]
3-(4-methoxyphenyl)-N-[6-(methylsulfonyl)benzothiazol-2-yl]propanamide
MFCD03366395
N-(6-Methanesulfonyl-benzothiazol-2-yl)-3-(4-methoxy-phenyl)-propionamide

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

ZINC01116435 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.72
ACD/KOC (pH 5.5): 476.74
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.40
ACD/KOC (pH 7.4): 472.68
Polar Surface Area: 122 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 282.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.86E-011 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):  12.29
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.734E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1491  (months      )
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0756
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4767
 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):  9.15E-009 Pa (6.86E-011 mm Hg)
  Log Koa (Koawin est  ): 19.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  7.24E+006 
   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 =  35.3248 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.633 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    :  5.489E+004
      Log Koc:  4.740 

 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 = 1.514 (BCF = 32.66)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+015  hours   (7.664E+013 days)
    Half-Life from Model Lake : 2.007E+016  hours   (8.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       7.56e-008       7.27         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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