ChemSpider 2D Image | 3-(2-Chloro-phenyl)-7-hydroxy-2,8-dimethyl-chromen-4-one | C17H13ClO3

3-(2-Chloro-phenyl)-7-hydroxy-2,8-dimethyl-chromen-4-one

  • Molecular FormulaC17H13ClO3
  • Average mass300.736 Da
  • Monoisotopic mass300.055328 Da
  • ChemSpider ID4507928

More details:

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

3-(2-Chlorophenyl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Chlorophényl)-7-hydroxy-2,8-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-Chloro-phenyl)-7-hydroxy-2,8-dimethyl-chromen-4-one
3-(2-Chlorphenyl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2-chlorophenyl)-7-hydroxy-2,8-dimethyl- [ACD/Index Name]
328020-11-7 [RN]
MFCD02660141 [MDL number]

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

ZINC00457437 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.6±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1047.12
ACD/KOC (pH 5.5): 5019.93
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 396.26
ACD/KOC (pH 7.4): 1899.70
Polar Surface Area: 47 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 223.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  3.924
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -9.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.5009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.2746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7233
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  73.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9120 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5551
      Log Koc:  3.744 

 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 = 2.131 (BCF = 135.1)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+008  hours   (8.777E+006 days)
    Half-Life from Model Lake : 2.298E+009  hours   (9.575E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000127        0.181        1000       
   Water     7.06            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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