ChemSpider 2D Image | 1,4-Bis(octylamino)-9,10-anthraquinone | C30H42N2O2

1,4-Bis(octylamino)-9,10-anthraquinone

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID551353

More details:

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

1,4-Bis(octylamino)-9,10-anthracenedione
1,4-Bis(octylamino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis(octylamino)-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis(octylamino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-Bis(octylamino)anthra-9,10-quinone
86302-54-7 [RN]
9,10-Anthracenedione, 1,4-bis(octylamino)- [ACD/Index Name]
1,4-BIS(OCTYLAMINO)ANTHRACENE-9,10-DIONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 640.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 158.7±31.7 °C
Index of Refraction: 1.580
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2023931.13
ACD/LogD (pH 7.4): 9.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3809234.75
Polar Surface Area: 58 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 429.1±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) =  11.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  3.003e-008
       log Kow used: 11.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6268e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.055E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.13  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2903
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5067
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 22.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  8.02E+009 
   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 =  65.7334 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 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    :  9.424E+005
      Log Koc:  5.974 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+010  hours   (5.195E+008 days)
    Half-Life from Model Lake :  1.36E+011  hours   (5.668E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00414         3.9          1000       
   Water     1.61            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  59.1            8.1e+003     0          
     Persistence Time: 4e+003 hr

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