ChemSpider 2D Image | 3,8-Bis(dimethylamino)-5-ethyl-6-phenylphenanthridinium | C25H28N3

3,8-Bis(dimethylamino)-5-ethyl-6-phenylphenanthridinium

  • Molecular FormulaC25H28N3
  • Average mass370.509 Da
  • Monoisotopic mass370.227783 Da
  • ChemSpider ID131313

  • Charge - Charge

More details:

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

3,8-Bis(dimethylamino)-5-ethyl-6-phenylphenanthridinium [ACD/IUPAC Name]
3,8-Bis(dimethylamino)-5-ethyl-6-phenylphenanthridinium [German] [ACD/IUPAC Name]
3,8-Bis(diméthylamino)-5-éthyl-6-phénylphénanthridinium [French] [ACD/IUPAC Name]
Phenanthridinium, 3,8-bis(dimethylamino)-5-ethyl-6-phenyl- [ACD/Index Name]
62895-27-6 [RN]
72218-60-1 [RN]
Phenathridinium, 3,8-bis(dimethylamino)-5-ethyl-6-phenyl-
Tetramethylethidium

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: 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: 10 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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-011  (Modified Grain method)
    Subcooled liquid VP: 7.13E-009 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):  0.001064
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -8.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2887
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8928  (months      )
   Biowin4 (Primary Survey Model) :   2.7421  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4180
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5170
 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):  9.51E-007 Pa (7.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5478 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.035E+007
      Log Koc:  7.309 

 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 = 4.287 (BCF = 1.935e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.054E+007  hours   (1.273E+006 days)
    Half-Life from Model Lake : 3.332E+008  hours   (1.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00704         1.22         1000       
   Water     1.81            1.44e+003    1000       
   Soil      38.4            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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