ChemSpider 2D Image | Oil Blue 35 | C22H26N2O2

Oil Blue 35

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2994956

More details:






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

1,4-Bis(butylamino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis(butylamino)-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis(butylamino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-bis(butylamino)anthracene-9,10-dione
1,4-Bis(n-butylamino)-9,10-anthracenedione
1,4-Di(butylamino)-9,10-anthracenedione
17354-14-2 [RN]
241-379-4 [EINECS]
9,10-Anthracenedione, 1,4-bis(butylamino)- [ACD/Index Name]
9,10-Anthracenedione, 1,4-di(butylamino)-
More...

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

C.I. 61554 [DBID]
306436_SIAL [DBID]
CI 61554 [DBID]
EU-0066568 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 187.2±30.3 °C
Index of Refraction: 1.630
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2022.88
ACD/KOC (pH 5.5): 6752.26
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3780.42
ACD/KOC (pH 7.4): 12618.80
Polar Surface Area: 58 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 297.0±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-008 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):  0.0003381
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3437
   Biowin2 (Non-Linear Model)     :   0.0474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0638
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7146
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 19.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  9.06E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4290 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7038
      Log Koc:  3.847 

 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 = 3.694 (BCF = 4941)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+011  hours   (4.349E+009 days)
    Half-Life from Model Lake : 1.139E+012  hours   (4.745E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       1.62e-006       4.72         1000       
   Water     1.71            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  57.5            8.1e+003     0          
     Persistence Time: 4.03e+003 hr




                    

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