ChemSpider 2D Image | 4-(1,3-Benzothiazol-2-ylsulfanyl)-N-(2-methyl-2-butanyl)butanamide | C16H22N2OS2

4-(1,3-Benzothiazol-2-ylsulfanyl)-N-(2-methyl-2-butanyl)butanamide

  • Molecular FormulaC16H22N2OS2
  • Average mass322.489 Da
  • Monoisotopic mass322.117340 Da
  • ChemSpider ID1581040

More details:

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

4-(1,3-Benzothiazol-2-ylsulfanyl)-N-(2-methyl-2-butanyl)butanamid [German] [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-ylsulfanyl)-N-(2-methyl-2-butanyl)butanamide [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-ylsulfanyl)-N-(2-méthyl-2-butanyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(2-benzothiazolylthio)-N-(1,1-dimethylpropyl)- [ACD/Index Name]

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

ZINC02646015 [DBID]

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: 1.601
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.11
ACD/KOC (pH 5.5): 3382.36
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.11
ACD/KOC (pH 7.4): 3382.40
Polar Surface Area: 96 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 273.4±5.0 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 4.66E-008 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):  1.222
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.4345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1788
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5825
 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):  6.21E-006 Pa (4.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  1.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5827 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+005
      Log Koc:  5.005 

 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 = 2.789 (BCF = 615.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.283E+010  hours   (2.201E+009 days)
    Half-Life from Model Lake : 5.764E+011  hours   (2.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       2.37e-006       3.85         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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