ChemSpider 2D Image | 3,6-Bis(dimethylamino)-10-nonylacridinium | C26H38N3

3,6-Bis(dimethylamino)-10-nonylacridinium

  • Molecular FormulaC26H38N3
  • Average mass392.599 Da
  • Monoisotopic mass392.306030 Da
  • ChemSpider ID102989

  • Charge - Charge

More details:

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

3,6-Bis(dimethylamino)-10-nonylacridinium [ACD/IUPAC Name]
3,6-Bis(dimethylamino)-10-nonylacridinium [German] [ACD/IUPAC Name]
3,6-Bis(diméthylamino)-10-nonylacridinium [French] [ACD/IUPAC Name]
Acridinium, 3,6-bis(dimethylamino)-10-nonyl- [ACD/Index Name]
(6-dimethylamino-10-nonyl-acridin-10-ium-3-yl)-dimethyl-amine
10-N-Nonylacridinium orange
78125-98-1 [RN]
81650-07-9 [RN]
Acridine orange-10 nonyl
Acridinium, 3,6-bis(dimethylamino)-10-nonyl-, (2S-(2α,5α,6β(S*)))-
More...

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: 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: 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) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  2.896e-005
       log Kow used: 8.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -6.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2585
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   2.9744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1706
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4893
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0024 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.754E+007
      Log Koc:  7.574 

 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 = 1.735 (BCF = 54.28)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.315E+005  hours   (1.381E+004 days)
    Half-Life from Model Lake : 3.616E+006  hours   (1.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.011           1.19         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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