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Search term: PWYNTGFZYWRRJR-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 5,6-Dichloro-1-decyl-3-ethyl-2-methyl-3H-benzoimidazol-1-ium | C20H31Cl2N2

5,6-Dichloro-1-decyl-3-ethyl-2-methyl-3H-benzoimidazol-1-ium

  • Molecular FormulaC20H31Cl2N2
  • Average mass370.379 Da
  • Monoisotopic mass369.185883 Da
  • ChemSpider ID2345094
  • Charge - Charge


More details:






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

1H-3,1-Benzimidazolium, 5,6-dichloro-3-decyl-1-ethyl-2-methyl- [ACD/Index Name]
5,6-Dichlor-3-decyl-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium [German] [ACD/IUPAC Name]
5,6-Dichloro-1-decyl-3-ethyl-2-methyl-3H-benzoimidazol-1-ium
5,6-Dichloro-3-decyl-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium [ACD/IUPAC Name]
5,6-Dichloro-3-décyl-1-éthyl-2-méthyl-1H-3,1-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

BAS 00004262 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#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: 9 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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 8.07E-008 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):  8.376e-005
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.369E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -1.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1932  (months      )
   Biowin4 (Primary Survey Model) :   3.1847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1785
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7481
 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):  1.08E-005 Pa (8.07E-008 mm Hg)
  Log Koa (Koawin est  ): 10.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.0042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8209 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.669E+005
      Log Koc:  5.824 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.615  hours
    Half-Life from Model Lake :      189.7  hours   (7.904 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0595          9.57         1000       
   Water     1.32            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 5.08e+003 hr




                    

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