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Search term: DXRDPERPLIKXEB-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3H-indolium | C29H33N2

1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3H-indolium

  • Molecular FormulaC29H33N2
  • Average mass409.585 Da
  • Monoisotopic mass409.263824 Da
  • ChemSpider ID80511

  • Charge - Charge

More details:

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

1,3,3-Trimethyl-2-[(1E,3E,5E,7Z)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium
1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yliden)-1,3,5-heptatrien-1-yl]-3H-indolium [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3H-indolium [ACD/IUPAC Name]
1,3,3-Triméthyl-2-[7-(1,3,3-triméthyl-1,3-dihydro-2H-indol-2-ylidène)-1,3,5-heptatrién-1-yl]-3H-indolium [French] [ACD/IUPAC Name]
3H-indolium, 2-[(1E,3E,5E,7E)-7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,3,3-trimethyl-
3H-Indolium, 2-[(1E,3E,5E,7Z)-7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,3,3-trimethyl-
3H-Indolium, 2-[7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-1,3,3-trimethyl- [ACD/Index Name]
1,3,3-trimethyl-2-[(1E,3E,5E,7E)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium

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

ZINC03845430 [DBID]
ZINC04272034 [DBID]
ZINC04311792 [DBID]
ZINC04701292 [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: 2
#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: 6 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.58E-012 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):  1.024
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7336e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.579E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0206
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6619  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3537
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1005
 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):  6.11E-010 Pa (4.58E-012 mm Hg)
  Log Koa (Koawin est  ): 14.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+003 
       Octanol/air (Koa) model:  77.3 
   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 = 236.6128 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  2.789E+007
      Log Koc:  7.446 

 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: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+009  hours   (6.354E+007 days)
    Half-Life from Model Lake : 1.664E+010  hours   (6.932E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00989         1.02         1000       
   Water     6.35            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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