ChemSpider 2D Image | 3,4-Dichloro-2H-chromen-2-one | C9H4Cl2O2

3,4-Dichloro-2H-chromen-2-one

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID248748

More details:

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

2H-1-Benzopyran-2-one, 3,4-dichloro- [ACD/Index Name]
3,4-Dichlor-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dichloro-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Dichloro-2H-chromén-2-one [French] [ACD/IUPAC Name]
5117-56-6 [RN]
"3,4-DICHLOROCHROMEN-2-ONE"
3,4-dichlorochromen-2-one
3,4-dichloro-coumarin
51557-09-6 [RN]
MFCD00514147

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

NSC135925 [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: 330.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 151.2±26.9 °C
Index of Refraction: 1.628
Molar Refractivity: 49.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.07
ACD/KOC (pH 5.5): 1184.37
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.07
ACD/KOC (pH 7.4): 1184.37
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 139.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000386 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):  269.3
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.846 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 :   3.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.542E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -3.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.5815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.1157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5969
 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):  0.0515 Pa (0.000386 mm Hg)
  Log Koa (Koawin est  ): 6.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-005 
       Octanol/air (Koa) model:  5.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  4.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5885 E-12 cm3/molecule-sec
      Half-Life =     2.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.042943 E-17 cm3/molecule-sec
      Half-Life =    26.687 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.1
      Log Koc:  2.303 

 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 = 1.223 (BCF = 16.71)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        240  hours   (9.999 days)
    Half-Life from Model Lake :       2741  hours   (114.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            64.4         1000       
   Water     22.8            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 961 hr

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