ChemSpider 2D Image | 1,4-Bis{[2-(1-piperidinyl)ethyl]amino}-9,10-anthraquinone | C28H36N4O2

1,4-Bis{[2-(1-piperidinyl)ethyl]amino}-9,10-anthraquinone

  • Molecular FormulaC28H36N4O2
  • Average mass460.611 Da
  • Monoisotopic mass460.283813 Da
  • ChemSpider ID134516

More details:

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

1,4-Bis((2-(1-piperidinyl)ethyl)amino)-9,10-anthracenedione
1,4-Bis{[2-(1-piperidinyl)ethyl]amino}-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis{[2-(1-piperidinyl)ethyl]amino}-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis{[2-(1-pipéridinyl)éthyl]amino}-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,4-bis((2-(1-piperidinyl)ethyl)amino)-
9,10-Anthracenedione, 1,4-bis[[2-(1-piperidinyl)ethyl]amino]- [ACD/Index Name]
65271-72-9 [RN]

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

NSC279838 [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: 675.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.3±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.46
Polar Surface Area: 65 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 378.1±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.003656
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -19.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3361
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3460  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4635
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3218
 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):  4.33E-009 Pa (3.25E-011 mm Hg)
  Log Koa (Koawin est  ): 25.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  692 
       Octanol/air (Koa) model:  1.6E+013 
   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 = 253.5532 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  1.769E+005
      Log Koc:  5.248 

 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 = 3.366 (BCF = 2322)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+018  hours   (5.936E+016 days)
    Half-Life from Model Lake : 1.554E+019  hours   (6.476E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       4.33e-011       1.01         1000       
   Water     0.877           4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  42.7            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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