ChemSpider 2D Image | 2-Chloro-1,4-dihydroxy-3-(4-methyl-pent-3-enyl)-anthraquinone | C20H17ClO4

2-Chloro-1,4-dihydroxy-3-(4-methyl-pent-3-enyl)-anthraquinone

  • Molecular FormulaC20H17ClO4
  • Average mass356.800 Da
  • Monoisotopic mass356.081543 Da
  • ChemSpider ID556585

More details:






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

2-Chlor-1,4-dihydroxy-3-(4-methyl-3-penten-1-yl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Chloro-1,4-dihydroxy-3-(4-methyl-3-penten-1-yl)-9,10-anthraquinone [ACD/IUPAC Name]
2-Chloro-1,4-dihydroxy-3-(4-méthyl-3-pentén-1-yl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-Chloro-1,4-dihydroxy-3-(4-methylpent-3-en-1-yl)-9,10-anthraquinone
2-chloro-1,4-dihydroxy-3-(4-methylpent-3-en-1-yl)anthra-9,10-quinone
2-Chloro-1,4-dihydroxy-3-(4-methyl-pent-3-enyl)-anthraquinone
9,10-Anthracenedione, 2-chloro-1,4-dihydroxy-3-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
9,10-anthracenedione, 2-chloro-1,4-dihydroxy-3-(4-methyl-3-pentenyl)-
Anthrasesamone C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 160391.94
ACD/KOC (pH 5.5): 178121.84
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 12382.91
ACD/KOC (pH 7.4): 13751.72
Polar Surface Area: 75 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 260.1±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.0007562
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17299 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 :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.190E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.0701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1970  (months      )
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0543
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8987
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  845 
   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 =  98.0543 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.655E+004
      Log Koc:  4.424 

 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 = 3.386 (BCF = 2430)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+006  hours   (2.413E+005 days)
    Half-Life from Model Lake : 6.317E+007  hours   (2.632E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00515         0.514        1000       
   Water     1.46            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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