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Search term: IYNUCVAQGDCTFO-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,6-hexanediamine | C32H38N4

N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,6-hexanediamine

  • Molecular FormulaC32H38N4
  • Average mass478.671 Da
  • Monoisotopic mass478.309662 Da
  • ChemSpider ID1290246

More details:

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

1,6-Hexanediamine, N1,N6-bis(1,2,3,4-tetrahydro-9-acridinyl)- [ACD/Index Name]
1,6-Hexanediamine, N1,N6-bis[(9Z)-1,3,4,10-tetrahydro-9(2H)-acridinylidene]-
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,6-hexandiamin [German] [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,6-hexanediamine [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tétrahydro-9-acridinyl)-1,6-hexanediamine [French] [ACD/IUPAC Name]
N,N'-di(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine
N,N'-di[(9Z)-1,3,4,10-tetrahydroacridin-9(2H)-ylidene]hexane-1,6-diamine
487007-81-8 [RN]
Homodimeric Tacrine Analog 3a
IYNUCVAQGDCTFO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-518/40848412 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 730.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.6±3.0 kJ/mol
    Flash Point: 395.4±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 153.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 9.63
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 761.56
    ACD/KOC (pH 5.5): 408.45
    ACD/LogD (pH 7.4): 6.15
    ACD/BCF (pH 7.4): 6849.12
    ACD/KOC (pH 7.4): 3673.47
    Polar Surface Area: 50 Å2
    Polarizability: 60.9±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 403.6±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) =  9.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-015  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  1.294e-006
       log Kow used: 9.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5026e-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 :   1.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.464E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.10  (KowWin est)
  Log Kaw used:  -15.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2708
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6662  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8090
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2943
 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):  7.79E-010 Pa (5.84E-012 mm Hg)
  Log Koa (Koawin est  ): 24.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  5.28E+011 
   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 = 237.2677 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  7.641E+009
      Log Koc:  9.883 

 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 = 1.936 (BCF = 86.36)
       log Kow used: 9.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.958E+013  hours   (3.732E+012 days)
    Half-Life from Model Lake : 9.772E+014  hours   (4.072E+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       3.93e-006       1.08         1000       
   Water     0.586           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

    Click to predict properties on the Chemicalize site


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