ChemSpider 2D Image | 2-(2-{[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1H-benzimidazol-1-yl)-N,N-diisopropylacetamide | C24H36N4O2S

2-(2-{[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1H-benzimidazol-1-yl)-N,N-diisopropylacetamide

  • Molecular FormulaC24H36N4O2S
  • Average mass444.633 Da
  • Monoisotopic mass444.255890 Da
  • ChemSpider ID2475899

More details:

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

1H-Benzimidazole-1-acetamide, 2-[[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]thio]-N,N-bis(1-methylethyl)- [ACD/Index Name]
2-(2-{[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1H-benzimidazol-1-yl)-N,N-diisopropylacetamid [German] [ACD/IUPAC Name]
2-(2-{[2-(2,6-Dimethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1H-benzimidazol-1-yl)-N,N-diisopropylacetamide [ACD/IUPAC Name]
2-(2-{[2-(2,6-Diméthyl-1-pipéridinyl)-2-oxoéthyl]sulfanyl}-1H-benzimidazol-1-yl)-N,N-diisopropylacétamide [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetamide, 2-[[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]thio]-N,N-bis(1-methylethyl)- (9CI)
1h-benzimidazole-1-acetamide,2-[[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]thio]-n,n-bis(1-methylethyl)-
1H-BENZO[D]IMIDAZOLE-1-ACETAMIDE,2-[[2-(2,6-DIMETHYL-PIPERIDIN-1-YL)-2-OXOETHYL]THIO]-N,N-BIS(ISOPROPYL)-
606110-97-8 [RN]

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

ASN 06867087 [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: 612.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 323.9±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1460.08
ACD/KOC (pH 5.5): 6390.71
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1473.09
ACD/KOC (pH 7.4): 6447.69
Polar Surface Area: 84 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 374.1±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.1007
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9562
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1082  (months      )
   Biowin4 (Primary Survey Model) :   3.6171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2405
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7197
 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):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 18.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  4.58E+005 
   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 = 276.8820 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.814 Min
   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    :  2.27E+005
      Log Koc:  5.356 

 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 = 3.090 (BCF = 1232)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+012  hours   (4.719E+010 days)
    Half-Life from Model Lake : 1.236E+013  hours   (5.148E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000388        0.927        1000       
   Water     6.51            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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