ChemSpider 2D Image | 2-({2-[(2,6-Diethylphenyl)(methoxymethyl)amino]-2-oxoethyl}sulfanyl)-1H-3,1-benzimidazol-3-ium | C21H26N3O2S

2-({2-[(2,6-Diethylphenyl)(methoxymethyl)amino]-2-oxoethyl}sulfanyl)-1H-3,1-benzimidazol-3-ium

  • Molecular FormulaC21H26N3O2S
  • Average mass384.514 Da
  • Monoisotopic mass384.174011 Da
  • ChemSpider ID3529076

  • Charge - Charge

More details:

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

1H-3,1-Benzimidazolium, 2-[[2-[(2,6-diethylphenyl)(methoxymethyl)amino]-2-oxoethyl]thio]- [ACD/Index Name]
2-({2-[(2,6-Diethylphenyl)(methoxymethyl)amino]-2-oxoethyl}sulfanyl)-1H-3,1-benzimidazol-3-ium [ACD/IUPAC Name]
2-({2-[(2,6-Diethylphenyl)(methoxymethyl)amino]-2-oxoethyl}sulfanyl)-1H-3,1-benzimidazol-3-ium [German] [ACD/IUPAC Name]
2-({2-[(2,6-Diéthylphényl)(méthoxyméthyl)amino]-2-oxoéthyl}sulfanyl)-1H-3,1-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 600.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1053.76
ACD/KOC (pH 5.5): 4938.21
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1156.33
ACD/KOC (pH 7.4): 5418.87
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  0.7735
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5371
   Biowin2 (Non-Linear Model)     :   0.1170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1391  (months      )
   Biowin4 (Primary Survey Model) :   3.3531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2545
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0874
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       Octanol/air (Koa) model:  1.4E+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 = 250.2852 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  4850
      Log Koc:  3.686 

 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 = 2.635 (BCF = 432)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+011  hours   (5.193E+009 days)
    Half-Life from Model Lake :  1.36E+012  hours   (5.665E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00173         1.03         1000       
   Water     8.29            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.5             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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