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

ChemSpider 2D Image | 6-Chloro-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium | C29H29ClN3

6-Chloro-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium

  • Molecular FormulaC29H29ClN3
  • Average mass455.013 Da
  • Monoisotopic mass454.204437 Da
  • ChemSpider ID2909655
  • Charge - Charge


More details:






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

1H-3,1-Benzimidazolium, 6-chloro-2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3-ethyl-1-phenyl- [ACD/Index Name]
6-Chlor-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yliden)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium [German] [ACD/IUPAC Name]
6-Chloro-3-ethyl-1-phenyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1H-3,1-benzimidazol-3-ium [ACD/IUPAC Name]
6-Chloro-3-éthyl-1-phényl-2-[3-(1,3,3-triméthyl-1,3-dihydro-2H-indol-2-ylidène)-1-propén-1-yl]-1H-3,1-benzimidazol-3-ium [French] [ACD/IUPAC Name]
6-Chloro-3-ethyl-1-phenyl-2-((1E,3E)-3-(1,3,3-trimethylindolin-2-ylidene)prop-1-enyl)-1H-benzo[d]imidazol-3-ium
GNF-PF-128

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

ChemDiv1_019505 [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: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#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: 12 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) =  8.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  3.058e-005
       log Kow used: 8.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.97  (KowWin est)
  Log Kaw used:  -8.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0879
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5443  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5908  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4814
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4151
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3225 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   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    :  1.268E+007
      Log Koc:  7.103 

 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 = 2.108 (BCF = 128.2)
       log Kow used: 8.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+007  hours   (1.165E+006 days)
    Half-Life from Model Lake : 3.051E+008  hours   (1.271E+007 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       0.00446         1.06         1000       
   Water     0.743           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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