Found 1 result

Search term: GYCYSWYIXZTNOK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1-Ethyl-2-(hydroxymethyl)-3-methyl-1H-benzimidazol-3-ium | C11H15N2O

1-Ethyl-2-(hydroxymethyl)-3-methyl-1H-benzimidazol-3-ium

  • Molecular FormulaC11H15N2O
  • Average mass191.249 Da
  • Monoisotopic mass191.117889 Da
  • ChemSpider ID2053156
  • Charge - Charge


More details:






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

1-Ethyl-2-(hydroxymethyl)-3-methyl-1H-3,1-benzimidazol-3-ium
1-Ethyl-2-(hydroxymethyl)-3-methyl-1H-benzimidazol-3-ium [ACD/IUPAC Name]
1-Ethyl-2-(hydroxymethyl)-3-methyl-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
1-Éthyl-2-(hydroxyméthyl)-3-méthyl-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]
1H-3,1-benzimidazolium, 1-ethyl-2-(hydroxymethyl)-3-methyl-
1H-Benzimidazolium, 1-ethyl-2-(hydroxymethyl)-3-methyl- [ACD/Index Name]
3-ethyl-2-(hydroxymethyl)-1-methyl-3H-benzimidazol-1-ium

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

AR-422/40515010 [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: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#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: 29 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  1162
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7659.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9387  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3347
   Biowin6 (MITI Non-Linear Model):   0.2427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4466
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 8.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  5.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.00425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1008 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.26
      Log Koc:  1.750 

 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 = 0.115 (BCF = 1.304)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.033E+004  hours   (3764 days)
    Half-Life from Model Lake : 9.856E+005  hours   (4.107E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.171           2.73         1000       
   Water     28.9            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 506 hr




                    

Click to predict properties on the Chemicalize site






Advertisement