ChemSpider 2D Image | acetamide, N-(6-ethoxy-2-benzothiazolyl)-2-[[4-methyl-5-(1-methylethyl)-1H-imidazol-2-yl]thio]- | C18H22N4O2S2

acetamide, N-(6-ethoxy-2-benzothiazolyl)-2-[[4-methyl-5-(1-methylethyl)-1H-imidazol-2-yl]thio]-

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID6337877

More details:

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

acetamide, N-(6-ethoxy-2-benzothiazolyl)-2-[[4-methyl-5-(1-methylethyl)-1H-imidazol-2-yl]thio]-
Acetamide, N-(6-ethoxy-2-benzothiazolyl)-2-[[5-methyl-4-(1-methylethyl)-1H-imidazol-2-yl]thio]- [ACD/Index Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-2-[(4-isopropyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-2-[(4-isopropyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(6-Éthoxy-1,3-benzothiazol-2-yl)-2-[(4-isopropyl-5-méthyl-1H-imidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-2-[(5-isopropyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-isopropyl-4-methyl-1H-imidazol-2-yl)thio]acetamide
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-{[4-methyl-5-(propan-2-yl)-1H-imidazol-2-yl]sulfanyl}acetamide
N-(6-Ethoxy-benzothiazol-2-yl)-2-(5-isopropyl-4-methyl-1H-imidazol-2-ylsulfanyl)-acetamide
N-(6-ethoxybenzothiazol-2-yl)-2-[4-methyl-5-(methylethyl)imidazol-2-ylthio]acetamide

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

ZINC06668587 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 75.84
ACD/KOC (pH 5.5): 427.69
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 540.82
ACD/KOC (pH 7.4): 3049.79
Polar Surface Area: 133 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 293.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.43E-012 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):  0.2028
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.961E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0135
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0764  (months      )
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4799
 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):  3.24E-010 Pa (2.43E-012 mm Hg)
  Log Koa (Koawin est  ): 22.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+003 
       Octanol/air (Koa) model:  5.24E+009 
   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 =  89.5089 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 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    :  6.723E+004
      Log Koc:  4.828 

 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 = 3.126 (BCF = 1338)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+016  hours   (4.5E+014 days)
    Half-Life from Model Lake : 1.178E+017  hours   (4.909E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       3.18e-007       2.87         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement