ChemSpider 2D Image | 2-({5-(4-Chlorophenyl)-1-[2-(1-cyclohexen-1-yl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N,N-dimethylacetamide | C21H26ClN3OS

2-({5-(4-Chlorophenyl)-1-[2-(1-cyclohexen-1-yl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N,N-dimethylacetamide

  • Molecular FormulaC21H26ClN3OS
  • Average mass403.969 Da
  • Monoisotopic mass403.148499 Da
  • ChemSpider ID1190643

More details:

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

2-({5-(4-Chlorophenyl)-1-[2-(1-cyclohexen-1-yl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N,N-dimethylacetamide [ACD/IUPAC Name]
2-({5-(4-Chlorophényl)-1-[2-(1-cyclohexén-1-yl)éthyl]-1H-imidazol-2-yl}sulfanyl)-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
2-({5-(4-Chlorphenyl)-1-[2-(1-cyclohexen-1-yl)ethyl]-1H-imidazol-2-yl}sulfanyl)-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-chlorophenyl)-1-[2-(1-cyclohexen-1-yl)ethyl]-1H-imidazol-2-yl]thio]-N,N-dimethyl- [ACD/Index Name]

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

ASN 08720247 [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: 582.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6317.91
ACD/KOC (pH 5.5): 18062.18
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6590.00
ACD/KOC (pH 7.4): 18840.03
Polar Surface Area: 63 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 330.7±7.0 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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.83E-010 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):  0.02151
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5830
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0456  (months      )
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0816
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2460
 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):  3.77E-008 Pa (2.83E-010 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.5 
       Octanol/air (Koa) model:  1.9E+004 
   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 = 145.1892 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.414E+005
      Log Koc:  5.533 

 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 = 3.924 (BCF = 8402)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+009  hours   (1.513E+008 days)
    Half-Life from Model Lake : 3.962E+010  hours   (1.651E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00251         0.47         1000       
   Water     2.64            1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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