ChemSpider 2D Image | N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenoxybutanamide | C18H18N2O4S2

N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenoxybutanamide

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1547388

More details:

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

Butanamide, N-[6-(methylsulfonyl)-2-benzothiazolyl]-4-phenoxy- [ACD/Index Name]
N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenoxybutanamid [German] [ACD/IUPAC Name]
N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenoxybutanamide [ACD/IUPAC Name]
N-[6-(Méthylsulfonyl)-1,3-benzothiazol-2-yl]-4-phénoxybutanamide [French] [ACD/IUPAC Name]
442565-13-1 [RN]
MFCD02965447
N-(6-Methanesulfonyl-benzothiazol-2-yl)-4-phenoxy-butyramide
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-phenoxybutanamide
N-[6-(methylsulfonyl)benzothiazol-2-yl]-4-phenoxybutanamide

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

BAS 03590764 [DBID]
ZINC02458960 [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: 1.645
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.83
    ACD/KOC (pH 5.5): 537.80
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.42
    ACD/KOC (pH 7.4): 533.02
    Polar Surface Area: 122 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 282.5±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) =  2.82

 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):  13.72
       log Kow used: 2.82 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.928E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -16.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2460  (months      )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1006
 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  ): 19.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  5.24E+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 =  45.9148 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.795 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    :  5.967E+004
      Log Koc:  4.776 

 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 = 1.471 (BCF = 29.56)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+015  hours   (6.368E+013 days)
    Half-Life from Model Lake : 1.667E+016  hours   (6.947E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       9.22e-008       5.59         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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