9,10-Dioxo-9,10-dihydro-1-anthracenolate

ChemSpider ID: 10231636
Molecular Formula: C₁₄H₇O₃
Monoisotopic mass: 223.04007 Da
Systematic name

9,10-Dioxo-9,10-dihydro-1-anthracenolate
SMILES and InChIs

SMILES:

O=C3c1ccccc1C(=O)c2c3cccc2[O-] Copied

Std. InChI:

InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H/p-1 Copied

Std. InChIKey:

BTLXPCBPYBNQNR-UHFFFAOYSA-M Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.53	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.52	ACD/LogD (pH 7.4):	3.09
ACD/BCF (pH 5.5):	277.45	ACD/BCF (pH 7.4):	102.13
ACD/KOC (pH 5.5):	1939.53	ACD/KOC (pH 7.4):	713.97
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	57.2 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	218.836 °C	Enthalpy of Vaporization:	69.375 kJ/mol
Boiling Point:	414.835 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64
    Log Kow (Exper. database match) =  3.52
       Exper. Ref:  Brooke,D et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-008  (Modified Grain method)
    MP  (exp database):  193.8 deg C
    VP  (exp database):  2.09E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.76E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.512
       log Kow used: 3.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.5 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL ET AL. (1993)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.323 mg/L
    Wat Sol (Exper. database match) =  8.50
       Exper. Ref:  BAUGHMAN,GL ET AL. (1993)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.25E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (exp database)
  Log Kaw used:  -6.528  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.4570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4023
   Biowin6 (MITI Non-Linear Model):   0.2787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5350
 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):  0.0013 Pa (9.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0769 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6948 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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 = 1.170 (BCF = 14.8)
       log Kow used: 3.52 (expkow database)

 Volatilization from Water:
    Henry LC:  7.25E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.209E+005  hours   (5039 days)
    Half-Life from Model Lake : 1.319E+006  hours   (5.497E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0932          18.7         1000       
   Water     12.5            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.948           8.1e+003     0          
     Persistence Time: 1.67e+003 hr