ChemSpider 2D Image | TACRINE(8)-4-AMINOQUINOLINE | C30H36N4

TACRINE(8)-4-AMINOQUINOLINE

  • Molecular FormulaC30H36N4
  • Average mass452.634 Da
  • Monoisotopic mass452.294006 Da
  • ChemSpider ID571218

More details:

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

1,8-Octanediamine, N1-4-quinolinyl-N8-(1,2,3,4-tetrahydro-9-acridinyl)- [ACD/Index Name]
N-(4-Chinolinyl)-N'-(1,2,3,4-tetrahydro-9-acridinyl)-1,8-octandiamin [German] [ACD/IUPAC Name]
N-(4-Quinoléinyl)-N'-(1,2,3,4-tétrahydro-9-acridinyl)-1,8-octanediamine [French] [ACD/IUPAC Name]
N-(4-Quinolinyl)-N'-(1,2,3,4-tetrahydro-9-acridinyl)-1,8-octanediamine [ACD/IUPAC Name]
TACRINE(8)-4-AMINOQUINOLINE
A8B
Heterodimeric Tacrine-Based Inhibitor 8g
N-{8-[(1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}quinolin-4-amine
N1-(quinolin-4-yl)-N8-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 370.8±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 146.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 343.88
ACD/KOC (pH 5.5): 232.86
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 10555.98
ACD/KOC (pH 7.4): 7148.03
Polar Surface Area: 50 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 389.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-014  (Modified Grain method)
    Subcooled liquid VP: 3.51E-011 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):  1.306e-005
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -14.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1739
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7793  (months      )
   Biowin4 (Primary Survey Model) :   2.8409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5443
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9495
 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):  4.68E-009 Pa (3.51E-011 mm Hg)
  Log Koa (Koawin est  ): 23.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  641 
       Octanol/air (Koa) model:  2.98E+010 
   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 = 234.9701 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.293E+009
      Log Koc:  9.360 

 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 = 1.782 (BCF = 60.52)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+013  hours   (1.951E+012 days)
    Half-Life from Model Lake : 5.109E+014  hours   (2.129E+013 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       2.7e-006        1.09         1000       
   Water     1.16            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.24e+003 hr

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