ChemSpider 2D Image | Cl-246738 Free Base | C27H35N3O2

Cl-246738 Free Base

  • Molecular FormulaC27H35N3O2
  • Average mass433.586 Da
  • Monoisotopic mass433.272919 Da
  • ChemSpider ID117939

More details:






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

3,6-bis(2-piperidinoethoxy)acridine
3,6-Bis[2-(1-piperidinyl)ethoxy]acridin [German] [ACD/IUPAC Name]
3,6-Bis[2-(1-piperidinyl)ethoxy]acridine [ACD/IUPAC Name]
3,6-Bis[2-(1-pipéridinyl)éthoxy]acridine [French] [ACD/IUPAC Name]
Acridine, 3,6-bis(2-(1-piperidinyl)ethoxy)-
Acridine, 3,6-bis[2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
Cl-246738 Free Base
3,6-Bis(2-(piperidin-1-yl)ethoxy)acridine
3,6-BIS[2-(PIPERIDIN-1-YL)ETHOXY]ACRIDINE
81541-32-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000137 [DBID]
AIDS-000137 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 616.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 51.61
Polar Surface Area: 38 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 379.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-010 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):  0.02483
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   3.46E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3944
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7218
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 19.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  2.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.0334 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.813 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+007
      Log Koc:  7.010 

 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 = 3.609 (BCF = 4068)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.524E+011  hours   (1.468E+010 days)
    Half-Life from Model Lake : 3.844E+012  hours   (1.602E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       9.55e-006       0.56         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.8            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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