ChemSpider 2D Image | 10-{3-[Bis(3-methylbutyl)amino]-2-hydroxypropyl}-9(10H)-acridinone | C26H36N2O2

10-{3-[Bis(3-methylbutyl)amino]-2-hydroxypropyl}-9(10H)-acridinone

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID2955214

More details:

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

10-{3-[Bis(3-methylbutyl)amino]-2-hydroxypropyl}-9(10H)-acridinon [German] [ACD/IUPAC Name]
10-{3-[Bis(3-methylbutyl)amino]-2-hydroxypropyl}-9(10H)-acridinone [ACD/IUPAC Name]
10-{3-[Bis(3-méthylbutyl)amino]-2-hydroxypropyl}-9(10H)-acridinone [French] [ACD/IUPAC Name]
10-{3-[Bis(3-methylbutyl)amino]-2-hydroxypropyl}acridin-9(10H)-one
9(10H)-Acridinone, 10-[3-[bis(3-methylbutyl)amino]-2-hydroxypropyl]- [ACD/Index Name]
10-[3-(diisoamylamino)-2-hydroxy-propyl]acridin-9-one
10-[3-[bis(3-methylbutyl)amino]-2-hydroxypropyl]acridin-9-one
375829-51-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 542.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 281.7±21.8 °C
    Index of Refraction: 1.563
    Molar Refractivity: 122.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 13.77
    ACD/KOC (pH 5.5): 33.66
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 369.95
    ACD/KOC (pH 7.4): 904.60
    Polar Surface Area: 44 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 378.7±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-013  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  0.2226
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3081
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9241  (months      )
   Biowin4 (Primary Survey Model) :   2.7895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1823
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9961
 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):  9.51E-009 Pa (7.13E-011 mm Hg)
  Log Koa (Koawin est  ): 17.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  2.52E+004 
   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 = 327.4163 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.521 Min
   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    :  1.658E+004
      Log Koc:  4.220 

 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 = 1.401 (BCF = 25.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+011  hours   (4.524E+009 days)
    Half-Life from Model Lake : 1.184E+012  hours   (4.935E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000801        0.784        1000       
   Water     7.44            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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