ChemSpider 2D Image | 1,4,9,10-Anthracenetetrol | C14H10O4

1,4,9,10-Anthracenetetrol

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID61377

More details:

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

1,4,9,10-Anthracenetetrol [ACD/Index Name] [ACD/IUPAC Name]
1,4,9,10-Anthracènetétrol [French] [ACD/IUPAC Name]
1,4,9,10-Anthracentetrol [German] [ACD/IUPAC Name]
1,4,9,10-Tetrahydroxyanthracene
207-507-8 [EINECS]
476-60-8 [RN]
Anthracene-1,4,9,10-tetrol
"ANTHRACENE-1,4,9,10-TETROL"
"ANTHRACENE-1,4,9,10-TETROL"|"ANTHRACENE-1,4,9,10-TETROL"
[476-60-8] [RN]
More...

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

CP3E23813Z [DBID]
BRN 1582765 [DBID]
CCRIS 5594 [DBID]
NSC 15369 [DBID]
NSC15369 [DBID]
UNII:CP3E23813Z [DBID]
UNII-CP3E23813Z [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 641.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 322.7±24.7 °C
Index of Refraction: 1.883
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.30
ACD/KOC (pH 5.5): 256.37
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 12.68
ACD/KOC (pH 7.4): 199.40
Polar Surface Area: 81 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 96.9±3.0 dyne/cm
Molar Volume: 151.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-009 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):  65.54
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-021  atm-m3/mole
   Group Method:   5.87E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -18.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0955
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5864
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 21.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  2.62E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.589E+005
      Log Koc:  5.201 

 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 = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.552E+017  hours   (6.468E+015 days)
    Half-Life from Model Lake : 1.693E+018  hours   (7.056E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.45e-011       1.28         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 748 hr

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