ChemSpider 2D Image | 2,7,8-Tha | C14H8O5

2,7,8-Tha

  • Molecular FormulaC14H8O5
  • Average mass256.210 Da
  • Monoisotopic mass256.037170 Da
  • ChemSpider ID59162

More details:






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

1,2,6-Trihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,2,6-Trihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,2,6-Trihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,2,6-trihydroxyanthracene-9,10-dione
2,7,8-Tha
82-29-1 [RN]
9,10-Anthracenedione, 1,2,6-trihydroxy- [ACD/Index Name]
Alizarine Red YCAP
Alizarine Y
Anthraquinone, 1,2,6-trihydroxy-
More...

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

C.I. 58240 [DBID]
CHEBI:37489 [DBID]
NSC 401141 [DBID]
NSC401141 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 462.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.3±23.8 °C
Index of Refraction: 1.773
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 201.45
ACD/KOC (pH 5.5): 1475.14
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 38.51
Polar Surface Area: 95 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 93.9±3.0 dyne/cm
Molar Volume: 154.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-011  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  33.11
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.2427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1827
 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):  6.6E-007 Pa (4.95E-009 mm Hg)
  Log Koa (Koawin est  ): 18.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  6.37E+005 
   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 =  22.0414 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  822.3
      Log Koc:  2.915 

 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 = 0.524 (BCF = 3.344)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+014  hours   (8.658E+012 days)
    Half-Life from Model Lake : 2.267E+015  hours   (9.445E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.9e-008        11.6         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 763 hr




                    

Click to predict properties on the Chemicalize site






Advertisement