InChI=1/C13H8Cl2N2O2/c1-17-12(15)6-16-13(17)11-5-9(18)8-4-7(14)2-3-10(8)19-11/h2-6H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	746932
Empirical Formula:	C₁₃H₈Cl₂N₂O₂
Molecular Weight:	295.1208
Nominal Mass:	294 Da
Average Mass:	295.1208 Da
Monoisotopic Mass:	293.996283 Da

Systematic Name:

6-chloro-2-(5-chloro-1-methyl-1H-imidazol-2-yl)-4H-chromen-4-one

SMILES:

Clc1n(c(nc1)C=3Oc2ccc(Cl)cc2C(=O)C=3)C Copy

InChI:

InChI=1/C13H8Cl2N2O2/c1-17-12(15)6-16-13(17)11-5-9(18)8-4-7(14)2-3-10(8)19-11/h2-6H,1H3 Copy

InChIKey:

HGOWYWNAWSGFMH-UHFFFAOYAH

Std. InChI:

InChI=1S/C13H8Cl2N2O2/c1-17-12(15)6-16-13(17)11-5-9(18)8-4-7(14)2-3-10(8)19-11/h2-6H,1H3 Copy

Std. InChIKey:

HGOWYWNAWSGFMH-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.47	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	44.12 Å²
Index of Refraction:	1.679	Molar Refractivity:	73.07 cm³
Molar Volume:	193.4 cm³	Polarizability:	28.96 10^-24cm³
Surface Tension:	52.5 dyne/cm	Density:	1.52 g/cm³
Flash Point:	235 °C	Enthalpy of Vaporization:	72.66 kJ/mol
Boiling Point:	465 °C at 760 mmHg	Vapour Pressure:	7.95E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  16.05
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8391 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -7.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0532  (months      )
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7172
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.0524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0836 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.9
      Log Koc:  2.584 

 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 = 1.086 (BCF = 12.18)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+006  hours   (1.421E+005 days)
    Half-Life from Model Lake :  3.72E+007  hours   (1.55E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00365         1.62         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.671           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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