ChemSpider 2D Image | 2-(2-Ethanesulfonyl-benzoimidazol-1-yl)-N,N-diethyl-acetamide | C15H21N3O3S

2-(2-Ethanesulfonyl-benzoimidazol-1-yl)-N,N-diethyl-acetamide

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID822754

More details:






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

2-(2-Ethanesulfonyl-benzoimidazol-1-yl)-N,N-diethyl-acetamide
1H-Benzimidazole-1-acetamide, N,N-diethyl-2-(ethylsulfonyl)-
632298-96-5 [RN]
N,N-diethyl-2-(2-(ethylsulfonyl)-1H-benzo[d]imidazol-1-yl)acetamide
N,N-diethyl-2-(2-ethylsulfonylbenzimidazol-1-yl)acetamide
N,N-Diethyl-2-[2-(ethylsulfonyl)-1H-benzimidazol-1-yl]acetamide
N,N-diethyl-2-[2-(ethylsulfonyl)benzimidazolyl]acetamide

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

BAS 06976278 [DBID]
ChemDiv2_004835 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 514.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.1±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 146.25
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.43
ACD/KOC (pH 7.4): 146.26
Polar Surface Area: 81 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 258.3±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-011  (Modified Grain method)
    Subcooled liquid VP: 6.36E-009 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):  973.7
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -12.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.7517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1084
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2483
 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):  8.48E-007 Pa (6.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  26.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8430 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1431
      Log Koc:  3.156 

 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 = 0.168 (BCF = 1.473)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.396E+011  hours   (1.415E+010 days)
    Half-Life from Model Lake : 3.705E+012  hours   (1.544E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.12e-006       6.61         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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