ChemSpider 2D Image | 5-Chloro-2H-chromen-2-one | C9H5ClO2

5-Chloro-2H-chromen-2-one

  • Molecular FormulaC9H5ClO2
  • Average mass180.588 Da
  • Monoisotopic mass179.997803 Da
  • ChemSpider ID201215

More details:

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

2H-1-Benzopyran-2-one, 5-chloro- [ACD/Index Name]
5-Chlor-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-Chloro-2H-chromen-2-one [ACD/IUPAC Name]
5-Chloro-2H-chromén-2-one [French] [ACD/IUPAC Name]
38169-98-1 [RN]
4698-29-7 [RN]
5-Chloro-2H-1-benzopyran-2-one
5-chlorochromen-2-one
5-Chlorocoumarin
ADIPIC ACID; 2,2-DIMETHYLPROPANE-1,3-DIOL; 2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL
More...

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

NCI60_002118 [DBID]
NSC26427 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 332.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 179.8±21.9 °C
Index of Refraction: 1.609
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.11
ACD/KOC (pH 5.5): 531.76
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.11
ACD/KOC (pH 7.4): 531.76
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 129.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000354  (Modified Grain method)
    Subcooled liquid VP: 0.000919 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):  786.4
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -3.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5618
   Biowin6 (MITI Non-Linear Model):   0.4892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1723
 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):  0.123 Pa (0.000919 mm Hg)
  Log Koa (Koawin est  ): 5.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000884 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6100 E-12 cm3/molecule-sec
      Half-Life =     0.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.6
      Log Koc:  2.383 

 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 = 0.961 (BCF = 9.144)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      154.1  hours   (6.423 days)
    Half-Life from Model Lake :       1794  hours   (74.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.458           7.97         1000       
   Water     28.1            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 823 hr

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