ChemSpider 2D Image | N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine | C33H40N4

N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine

  • Molecular FormulaC33H40N4
  • Average mass492.698 Da
  • Monoisotopic mass492.325287 Da
  • ChemSpider ID7828118

More details:

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

1,7-Heptanediamine, N1,N7-bis(1,2,3,4-tetrahydro-9-acridinyl)- [ACD/Index Name]
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,7-heptandiamin [German] [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,7-heptanediamine [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tétrahydro-9-acridinyl)-1,7-heptanediamine [French] [ACD/IUPAC Name]
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine
1,7-HEPTANEDIAMINE, N,N'-BIS(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)-
181865-13-4 [RN]
AA7
B7T
bis(7)-Tacrine
More...
  • Miscellaneous

    • Chemical Class:

      A secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase ( AChE)inhibitor (IC<smallsub>50</smallsub> 0.40 nM, <greaterthan/>1,000 times more potent than tacrine). It has also been found to protect against H<smallsub>2</smallsub>O<smallsub>2</smallsub> -induce d apoptosis in rat pheochromocytoma cells. ChEBI CHEBI:138435
      A secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase ( AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. ChEBI CHEBI:138435

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

Density: 1.2±0.1 g/cm3
Boiling Point: 736.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.4±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 158.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 10.16
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 2287.20
ACD/KOC (pH 5.5): 897.41
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 20270.91
ACD/KOC (pH 7.4): 7953.51
Polar Surface Area: 50 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 420.1±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  4.008e-007
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3458e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.260E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -15.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2642
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6460  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8013
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2683
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 24.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  1.23E+012 
   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 = 238.6808 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  1E+010
      Log Koc:  10.149

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.84E+013  hours   (2.85E+012 days)
    Half-Life from Model Lake : 7.462E+014  hours   (3.109E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       1.09e-005       1.08         1000       
   Water     0.586           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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