ChemSpider 2D Image | 9-(Heptylamino)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydroacridinium | C22H31N2O

9-(Heptylamino)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydroacridinium

  • Molecular FormulaC22H31N2O
  • Average mass339.494 Da
  • Monoisotopic mass339.243103 Da
  • ChemSpider ID1371832

  • Charge - Charge

More details:

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

9-(Heptylamino)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydroacridinium [ACD/IUPAC Name]
9-(Heptylamino)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydroacridinium [German] [ACD/IUPAC Name]
9-(Heptylamino)-3,3-diméthyl-1-oxo-1,2,3,4-tétrahydroacridinium [French] [ACD/IUPAC Name]
Acridinium, 9-(heptylamino)-1,2,3,4-tetrahydro-3,3-dimethyl-1-oxo- [ACD/Index Name]

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

ZINC02066264 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 37818.80
ACD/KOC (pH 5.5): 28152.98
ACD/LogD (pH 7.4): 7.94
ACD/BCF (pH 7.4): 599301.81
ACD/KOC (pH 7.4): 446130.81
Polar Surface Area: 43 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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.03706
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.942E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -9.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3386
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1919
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8984 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.371E+005
      Log Koc:  5.641 

 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 = 3.232 (BCF = 1705)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+008  hours   (7.406E+006 days)
    Half-Life from Model Lake : 1.939E+009  hours   (8.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000151        2.7          1000       
   Water     2.72            900          1000       
   Soil      45.9            1.8e+003     1000       
   Sediment  51.4            8.1e+003     0          
     Persistence Time: 3.58e+003 hr

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