ChemSpider 2D Image | N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamide | C13H16N2O2S

N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamide

  • Molecular FormulaC13H16N2O2S
  • Average mass264.343 Da
  • Monoisotopic mass264.093262 Da
  • ChemSpider ID2504759

More details:

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

Butanamide, N-(6-methoxy-2-benzothiazolyl)-2-methyl- [ACD/Index Name]
butanamide, N-[(2Z)-6-methoxy-2(3H)-benzothiazolylidene]-2-methyl-
N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamid [German] [ACD/IUPAC Name]
N-(6-Methoxy-1,3-benzothiazol-2-yl)-2-methylbutanamide [ACD/IUPAC Name]
N-(6-Méthoxy-1,3-benzothiazol-2-yl)-2-méthylbutanamide [French] [ACD/IUPAC Name]
349540-98-3 [RN]
MFCD02603923
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-butyramide
N-(6-methoxybenzothiazol-2-yl)-2-methylbutanamide
N-(6-Methoxy-benzothiazol-2-yl)-2-methyl-butyramide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.46
    ACD/KOC (pH 5.5): 1324.59
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.47
    ACD/KOC (pH 7.4): 1324.69
    Polar Surface Area: 79 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 213.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  19.92
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9638
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2186
 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):  0.000119 Pa (8.96E-007 mm Hg)
  Log Koa (Koawin est  ): 15.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4205 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5758
      Log Koc:  3.760 

 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 = 2.000 (BCF = 99.98)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+010  hours   (6.689E+008 days)
    Half-Life from Model Lake : 1.751E+011  hours   (7.297E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       9.78e-007       5.53         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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