ChemSpider 2D Image | 3,4-DCI | C9H4Cl2O2

3,4-DCI

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID1550

More details:

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

1H-2-Benzopyran-1-one, 3,4-dichloro- [ACD/Index Name]
3,4-DCI
3,4-Dichlor-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3,4-DICHLORO-1H-2-BENZOPYRAN-1-ONE
3,4-Dichloro-1H-isochromen-1-one [ACD/IUPAC Name]
3,4-Dichloro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
3,4-Dichloro-2-benzopyran-1-one
3,4-Dichloroisocoumarin
51050-59-0 [RN]
MFCD00036960 [MDL number]
More...

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

6802625 [DBID]
Bio2_000269 [DBID]
Bio2_000749 [DBID]
CHEMBL24983 [DBID]
D7910_SIGMA [DBID]
EU-0100442 [DBID]
j65198 [DBID]
KBio2_000269 [DBID]
KBio2_002837 [DBID]
KBio2_005405 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of isocoumarins that is isocoumarin substituted by chloro groups at positions 3 and 4. It is a serine protease inhibitor. ChEBI CHEBI:109540
      Biochemistry EU-OpenScreen [D 7910]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 304.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 136.6±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: 2.68
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.23
ACD/KOC (pH 5.5): 1500.97
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.23
ACD/KOC (pH 7.4): 1500.97
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) =  2.74

 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):  168.5
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.743
      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  ): 5.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-005 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5221 E-12 cm3/molecule-sec
      Half-Life =     1.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.680 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 = 1.407 (BCF = 25.5)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.83  hours   (1.535 days)
    Half-Life from Model Lake :      524.7  hours   (21.86 days)

 Removal In Wastewater Treatment:
    Total removal:               5.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.85  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            37.1         1000       
   Water     19.8            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 940 hr

Click to predict properties on the Chemicalize site


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