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Search term: MF = 'C_{10}H_{8}Cl_{2}O'
ChemSpider 2D Image | 5,7-dichloro-2-tetralone | C10H8Cl2O

5,7-dichloro-2-tetralone

  • Molecular FormulaC10H8Cl2O
  • Average mass215.076 Da
  • Monoisotopic mass213.995224 Da
  • ChemSpider ID13532180

More details:

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

1(2H)-Naphthalenone, 5,7-dichloro-3,4-dihydro- [ACD/Index Name]
17556-20-6 [RN]
248607-58-1 [RN]
5,7-Dichlor-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-one
5,7-dichloro-2-tetralone
5,7-Dichloro-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
5,7-Dichloro-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
5,7-Dichloro-3,4-dihydronaphthalen-1(2H)-one
5,7-DICHLORO-2,3,4-TRIHYDRONAPHTHALEN-1-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 344.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 145.2±28.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 862.08
    ACD/KOC (pH 5.5): 4394.06
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 862.08
    ACD/KOC (pH 7.4): 4394.06
    Polar Surface Area: 17 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 156.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000354  (Modified Grain method)
    Subcooled liquid VP: 0.00148 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):  17.46
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3418
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2133  (months      )
   Biowin4 (Primary Survey Model) :   3.1160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2026
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9130
 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):  0.197 Pa (0.00148 mm Hg)
  Log Koa (Koawin est  ): 7.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000549 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9863 E-12 cm3/molecule-sec
      Half-Life =     1.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459.9
      Log Koc:  2.663 

 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 = 1.454 (BCF = 28.46)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      570.1  hours   (23.76 days)
    Half-Life from Model Lake :       6343  hours   (264.3 days)

 Removal In Wastewater Treatment:
    Total removal:              25.36  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.01  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           36.7         1000       
   Water     13.2            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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