Found 424 results

Search term: MF = 'C_{20}H_{25}N_{2}O_{2}'
ChemSpider 2D Image | 3-[3-(2,6-Dimethylphenoxy)-2-hydroxypropyl]-1-ethyl-1H-benzimidazol-3-ium | C20H25N2O2

3-[3-(2,6-Dimethylphenoxy)-2-hydroxypropyl]-1-ethyl-1H-benzimidazol-3-ium

  • Molecular FormulaC20H25N2O2
  • Average mass325.424 Da
  • Monoisotopic mass325.191040 Da
  • ChemSpider ID2401769

  • Charge - Charge

More details:

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

1H-Benzimidazolium, 3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-1-ethyl- [ACD/Index Name]
3-[3-(2,6-Dimethylphenoxy)-2-hydroxypropyl]-1-ethyl-1H-benzimidazol-3-ium [ACD/IUPAC Name]
3-[3-(2,6-Dimethylphenoxy)-2-hydroxypropyl]-1-ethyl-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
3-[3-(2,6-Diméthylphénoxy)-2-hydroxypropyl]-1-éthyl-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]
3-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-1-ethyl-3H-benzoimidazol-1-ium

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

BAS 04376003 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 38 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.039
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5276
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 13.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  3.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2572 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 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    :  4593
      Log Koc:  3.662 

 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 = 2.192 (BCF = 155.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+007  hours   (5.843E+005 days)
    Half-Life from Model Lake :  1.53E+008  hours   (6.374E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0902          2.91         1000       
   Water     13.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement