ChemSpider 2D Image | 1-Chloro-2,4,5-trihydroxy-7-methyl-9,10-anthraquinone | C15H9ClO5

1-Chloro-2,4,5-trihydroxy-7-methyl-9,10-anthraquinone

  • Molecular FormulaC15H9ClO5
  • Average mass304.682 Da
  • Monoisotopic mass304.013855 Da
  • ChemSpider ID8442539

More details:

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

1-Chlor-2,4,5-trihydroxy-7-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Chloro-2,4,5-trihydroxy-7-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1-Chloro-2,4,5-trihydroxy-7-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-chloro-2,4,5-trihydroxy-7-methyl- [ACD/Index Name]
5-Chloroemodin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.745
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1018.87
ACD/KOC (pH 5.5): 3373.46
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 95 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 182.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.48E-010 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):  0.3639
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -12.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.2816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7659
 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):  8.64E-008 Pa (6.48E-010 mm Hg)
  Log Koa (Koawin est  ): 17.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  5.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8920 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2248
      Log Koc:  3.352 

 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 = 2.040 (BCF = 109.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+011  hours   (9.177E+009 days)
    Half-Life from Model Lake : 2.403E+012  hours   (1.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       5.91e-005       2.62         1000       
   Water     9.57            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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