ChemSpider 2D Image | 2-((1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl)thio)-N,N-dimethylethanamine | C15H23N3OS

2-((1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl)thio)-N,N-dimethylethanamine

  • Molecular FormulaC15H23N3OS
  • Average mass293.428 Da
  • Monoisotopic mass293.156189 Da
  • ChemSpider ID110802

More details:






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

2-((1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl)thio)-N,N-dimethylethanamine
2-{[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-{[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]sulfanyl}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{[1-(2-Éthoxyéthyl)-1H-benzimidazol-2-yl]sulfanyl}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-((1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)thio)-N,N-dimethyl-
Ethanamine, 2-[[1-(2-ethoxyethyl)-1H-benzimidazol-2-yl]thio]-N,N-dimethyl- [ACD/Index Name]
126660-48-8 [RN]
1-ETHOXYETHYL-2-DIMETHYLAMINOETHYLTHIOBENZO[D]IMIDAZOLE
2-((1-(2-Ethoxyethyl)-1H-benzo[d]imidazol-2-yl)thio)-N,N-dimethylethanamine

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

DF 10967 [DBID]
DF-10967 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 49.18
Polar Surface Area: 56 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 261.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-007 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):  514.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0552
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0370
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9865
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.6246 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.281 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.190 

 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 = 1.485 (BCF = 30.57)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.235E+008  hours   (1.348E+007 days)
    Half-Life from Model Lake : 3.529E+009  hours   (1.471E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       6.01e-005       0.843        1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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