ChemSpider 2D Image | 9-[(8-Ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium | C21H33N3

9-[(8-Ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium

  • Molecular FormulaC21H33N3
  • Average mass327.506 Da
  • Monoisotopic mass327.266357 Da
  • ChemSpider ID4449919
  • Charge - Charge


More details:






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

9-[(8-Ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium [ACD/IUPAC Name]
9-[(8-Ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium [German] [ACD/IUPAC Name]
9-[(8-Ammoniooctyl)amino]-1,2,3,4-tétrahydroacridinium [French] [ACD/IUPAC Name]
Acridinium, 9-[(8-ammoniooctyl)amino]-1,2,3,4-tetrahydro- [ACD/Index Name]
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium
A8N
N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE

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

Density:
Boiling Point: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.87
Polar Surface Area: 54 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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  1.19
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -10.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6220
   Biowin2 (Non-Linear Model)     :   0.2216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2196  (months      )
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0244
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0782
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 16.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  7.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9701 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.029E+006
      Log Koc:  6.701 

 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 = 2.692 (BCF = 492.1)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.794E+009  hours   (1.164E+008 days)
    Half-Life from Model Lake : 3.048E+010  hours   (1.27E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       5.91e-006       1            1000       
   Water     3.28            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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