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Search term: SOHQSWHUIQYXPT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,1'-Bianthraquinone, 2,2'-dimethyl- | C30H18O4

1,1'-Bianthraquinone, 2,2'-dimethyl-

  • Molecular FormulaC30H18O4
  • Average mass442.461 Da
  • Monoisotopic mass442.120514 Da
  • ChemSpider ID6425

More details:

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

[1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2'-dimethyl- [ACD/Index Name]
1,1'-Bianthraquinone, 2,2'-dimethyl-
2,2'-Dimethyl-1,1'-bianthracen-9,9',10,10'-tetron [German] [ACD/IUPAC Name]
2,2'-Dimethyl-1,1'-bianthracene-9,9',10,10'-tetrone [ACD/IUPAC Name]
2,2'-Diméthyl-1,1'-bianthracène-9,9',10,10'-tétrone [French] [ACD/IUPAC Name]
201-338-3 [EINECS]
81-26-5 [RN]
(1,1'-Bianthracene)-9,9',10,10'-tetrone, 2,2'-dimethyl-
[81-26-5] [RN]
1,1'-BIANTHRACENE]-9,9',10,10'-TETRONE,2,2'-DIMETHYL-
More...

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

AIDS144501 [DBID]
AIDS-144501 [DBID]
BRN 3178213 [DBID]
NSC 7230 [DBID]
NSC667253 [DBID]
NSC7230 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 316.4±17.1 °C
Index of Refraction: 1.694
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39672.47
ACD/KOC (pH 5.5): 68105.45
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39672.47
ACD/KOC (pH 7.4): 68105.45
Polar Surface Area: 68 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 326.5±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-015  (Modified Grain method)
    Subcooled liquid VP: 1.71E-012 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):  4.563e-005
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4247e-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 :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9817  (months      )
   Biowin4 (Primary Survey Model) :   2.9834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0483
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6202
 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):  2.28E-010 Pa (1.71E-012 mm Hg)
  Log Koa (Koawin est  ): 21.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  1.22E+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 =   4.9614 E-12 cm3/molecule-sec
      Half-Life =     2.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.870 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    :  7.02E+006
      Log Koc:  6.846 

 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 = 3.210 (BCF = 1624)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.037E+012  hours   (2.932E+011 days)
    Half-Life from Model Lake : 7.677E+013  hours   (3.199E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000418        51.7         1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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