ChemSpider 2D Image | 3-Chloro-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one | C20H17ClO4

3-Chloro-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one

  • Molecular FormulaC20H17ClO4
  • Average mass356.800 Da
  • Monoisotopic mass356.081543 Da
  • ChemSpider ID1703991

More details:

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

2H-1-Benzopyran-2-one, 3-chloro-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]- [ACD/Index Name]
3-Chlor-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Chloro-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Chloro-4,8-diméthyl-7-[2-(4-méthylphényl)-2-oxoéthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-chloro-4,8-dimethyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one
428451-76-7 [RN]
AC1M4BN0
AGN-PC-0KE999
MCULE-6826759710
MolPort-002-198-033
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-375/15015052 [DBID]
ZINC02979649 [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: 553.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 212.4±29.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1412.86
    ACD/KOC (pH 5.5): 6258.04
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1412.86
    ACD/KOC (pH 7.4): 6258.04
    Polar Surface Area: 53 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 271.0±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.79E-008 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):  0.7062
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4905
   Biowin6 (MITI Non-Linear Model):   0.1163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5903
 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):  6.39E-006 Pa (4.79E-008 mm Hg)
  Log Koa (Koawin est  ): 12.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9662 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5501
      Log Koc:  3.740 

 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 = 1.978 (BCF = 95.09)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+006  hours   (8.662E+004 days)
    Half-Life from Model Lake : 2.268E+007  hours   (9.449E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0346          4.2          1000       
   Water     8.88            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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