ChemSpider 2D Image | 3-(6-Chloro-1H-benzimidazol-2-yl)-2H-chromen-2-one | C16H9ClN2O2

3-(6-Chloro-1H-benzimidazol-2-yl)-2H-chromen-2-one

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID3149172

More details:

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

2H-1-Benzopyran-2-one, 3-(6-chloro-1H-benzimidazol-2-yl)- [ACD/Index Name]
3-(6-Chlor-1H-benzimidazol-2-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(6-Chloro-1H-benzimidazol-2-yl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(6-Chloro-1H-benzimidazol-2-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(5-chloro-1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one
3-(5-chloro-1H-1,3-benzodiazol-2-yl)chromen-2-one
3-(5-chloro-1H-benzimidazol-2-yl)-2H-chromen-2-one
3-(5-CHLORO-1H-BENZIMIDAZOL-2-YL)CHROMEN-2-ONE
3-(5-Chloro-1H-benzoimidazol-2-yl)-chromen-2-one

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

ZINC01506542 [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: 571.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.5±32.9 °C
Index of Refraction: 1.741
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.46
ACD/KOC (pH 5.5): 3017.16
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 537.53
ACD/KOC (pH 7.4): 3122.13
Polar Surface Area: 55 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 196.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-009 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):  25.54
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4876 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.7025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2430
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1359
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 12.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  0.553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6444 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5955
      Log Koc:  3.775 

 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 = 1.735 (BCF = 54.38)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.424E+007  hours   (2.677E+006 days)
    Half-Life from Model Lake : 7.008E+008  hours   (2.92E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0277          0.908        1000       
   Water     16.8            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.548           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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