ChemSpider 2D Image | 4,7-Dichloro-2H-chromen-2-one | C9H4Cl2O2

4,7-Dichloro-2H-chromen-2-one

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID788281

More details:

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

2H-1-Benzopyran-2-one, 4,7-dichloro- [ACD/Index Name]
4,7-Dichlor-2H-chromen-2-on [German] [ACD/IUPAC Name]
4,7-Dichloro-2H-chromen-2-one [ACD/IUPAC Name]
4,7-Dichloro-2H-chromén-2-one [French] [ACD/IUPAC Name]
51069-79-5 [RN]
4,7-dichlorochromen-2-one
AC1LIAPQ
AGN-PC-0JXTNM
AKOS005067450
CS-12699
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31681023 [DBID]
ZINC00480086 [DBID]

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

    Density: 1.5±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: 158.6±26.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 49.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.75
    ACD/KOC (pH 5.5): 1255.29
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.75
    ACD/KOC (pH 7.4): 1255.29
    Polar Surface Area: 26 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 139.4±5.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000338 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):  199.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.904E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -3.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.5415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4542
   Biowin6 (MITI Non-Linear Model):   0.1538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2312
 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):  0.0451 Pa (0.000338 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-005 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0024 
       Mackay model           :  0.0053 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7171 E-12 cm3/molecule-sec
      Half-Life =     1.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.3
      Log Koc:  2.592 

 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 = 1.340 (BCF = 21.89)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      233.5  hours   (9.731 days)
    Half-Life from Model Lake :       2671  hours   (111.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.91            24.4         1000       
   Water     21.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 972 hr

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