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ChemSpider 2D Image | 2-Chloroanthracene | C14H9Cl


  • Molecular FormulaC14H9Cl
  • Average mass212.674 Da
  • Monoisotopic mass212.039276 Da
  • ChemSpider ID26336

More details:

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

17135-78-3 [RN]
2-Chloranthracen [German] [ACD/IUPAC Name]
2-Chloroanthracene [ACD/IUPAC Name]
2-Chloroanthracène [French] [ACD/IUPAC Name]
Anthracene, 2-chloro- [ACD/Index Name]
MFCD00003580 [MDL number]
[17135-78-3] [RN]
2-Chloroanthracene (en)

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

AI3-23450 [DBID]
AIDS167069 [DBID]
AIDS-167069 [DBID]
BRN 2047055 [DBID]
NSC 408454 [DBID]
NSC408454 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 370.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 179.2±9.1 °C
    Index of Refraction: 1.718
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7201.62
    ACD/KOC (pH 5.5): 20078.89
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7201.62
    ACD/KOC (pH 7.4): 20078.89
    Polar Surface Area: 0 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 169.6±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) =  4.99
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  346.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  105.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.56E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000156 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):  0.1601
           log Kow used: 4.99 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.23259 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.80E-005  atm-m3/mole
       Group Method:   2.18E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.475E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.99  (KowWin est)
      Log Kaw used:  -2.809  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.799
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4639
       Biowin2 (Non-Linear Model)     :   0.1164
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1596
       Biowin6 (MITI Non-Linear Model):   0.0600
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4251
     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):  0.0208 Pa (0.000156 mm Hg)
      Log Koa (Koawin est  ): 7.799
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000144 
           Octanol/air (Koa) model:  1.55E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00518 
           Mackay model           :  0.0114 
           Octanol/air (Koa) model:  0.00123 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.1384 E-12 cm3/molecule-sec
          Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.561 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.304E+004
          Log Koc:  4.519 
     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 = 3.142 (BCF = 1386)
           log Kow used: 4.99 (estimated)
     Volatilization from Water:
        Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      40.66  hours   (1.694 days)
        Half-Life from Model Lake :      565.8  hours   (23.57 days)
     Removal In Wastewater Treatment:
        Total removal:              77.47  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.58  percent
        Total to Air:                0.22  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.306           9.12         1000       
       Water     11.2            900          1000       
       Soil      63.5            1.8e+003     1000       
       Sediment  25              8.1e+003     0          
         Persistence Time: 1.37e+003 hr

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