ChemSpider 2D Image | Anthraquinone, 1-piperidino- | C19H17NO2

Anthraquinone, 1-piperidino-

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID86608

More details:

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

1-(1-Piperidinyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-(1-Piperidinyl)-9,10-anthraquinone [ACD/IUPAC Name]
1-(1-Pipéridinyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-(Piperidin-1-yl)-9,10-anthraquinone
1-Piperidin-1-yl-anthraquinone
9,10-Anthracenedione, 1-(1-piperidinyl)- [ACD/Index Name]
Anthraquinone, 1-piperidino-
1-(1-PIPERIDINYL)ANTHRAQUINONE
1-(PIPERIDIN-1-YL)-9,10-DIHYDROANTHRACENE-9,10-DIONE
1-(piperidin-1-yl)anthracene-9,10-dione
More...

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

BAS 00719937 [DBID]
EU-0047928 [DBID]
NSC 43586 [DBID]
NSC43586 [DBID]
ZINC04044205 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 236.3±19.4 °C
Index of Refraction: 1.641
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 696.65
ACD/KOC (pH 5.5): 3769.06
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.87
ACD/KOC (pH 7.4): 3781.07
Polar Surface Area: 37 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 231.3±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-007 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):  0.008317
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4172
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2906
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6683 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  675.6
      Log Koc:  2.830 

 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 = 3.067 (BCF = 1166)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+007  hours   (7.992E+005 days)
    Half-Life from Model Lake : 2.093E+008  hours   (8.719E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00054         3.11         1000       
   Water     3.34            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  47.8            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement