ChemSpider 2D Image | 1-Chlorooxanthrene | C12H7ClO2

1-Chlorooxanthrene

  • Molecular FormulaC12H7ClO2
  • Average mass218.636 Da
  • Monoisotopic mass218.013458 Da
  • ChemSpider ID34148

More details:

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

1-CHLORODIBENZO-P-DIOXIN
1-Chlorooxanthrene [ACD/IUPAC Name]
1-Chlorooxanthrène [French] [ACD/IUPAC Name]
1-Chloroxanthren [German] [ACD/IUPAC Name]
39227-53-7 [RN]
Chlorodibenzo(b,e)(1,4)dioxin
CHLORODIBENZO-P-DIOXIN
Dibenzo(b,e)(1,4)dioxin, chloro-
Dibenzo[b,e][1,4]dioxin, 1-chloro- [ACD/Index Name]
1-Chlorodibenzo(b,e)(1,4)dioxin
More...

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

BT477ZL85J [DBID]
BRN 1571801 [DBID]
UNII:BT477ZL85J [DBID]
UNII-BT477ZL85J [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2046
  • Gas Chromatography

    • Retention Index (Kovats):

      1771 (estimated with error: 89) NIST Spectra mainlib_77763

    • Retention Index (Normal Alkane):

      1811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 39227537; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri
      1812 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 39227537; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 315.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 133.8±22.8 °C
Index of Refraction: 1.634
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4176.56
ACD/KOC (pH 5.5): 13594.89
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4176.56
ACD/KOC (pH 7.4): 13594.89
Polar Surface Area: 18 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 160.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    Subcooled liquid VP: 0.000888 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):  35.06
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1266 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.9274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5047
   Biowin6 (MITI Non-Linear Model):   0.2290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5752
 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):  0.118 Pa (0.000888 mm Hg)
  Log Koa (Koawin est  ): 5.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000914 
       Mackay model           :  0.00202 
       Octanol/air (Koa) model:  8.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5918 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.070750 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.957 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1059
      Log Koc:  3.025 

 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 = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.065  hours
    Half-Life from Model Lake :      190.2  hours   (7.923 days)

 Removal In Wastewater Treatment:
    Total removal:              20.15  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.56  percent
    Total to Air:                7.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           1.96         1000       
   Water     12.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.95            8.1e+003     0          
     Persistence Time: 925 hr

Click to predict properties on the Chemicalize site


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