ChemSpider 2D Image | 3-Chloro-4,8-dimethyl-7-(3-methylbutoxy)-2H-chromen-2-one | C16H19ClO3

3-Chloro-4,8-dimethyl-7-(3-methylbutoxy)-2H-chromen-2-one

  • Molecular FormulaC16H19ClO3
  • Average mass294.773 Da
  • Monoisotopic mass294.102264 Da
  • ChemSpider ID741669

More details:

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

2H-1-Benzopyran-2-one, 3-chloro-4,8-dimethyl-7-(3-methylbutoxy)- [ACD/Index Name]
3-Chlor-4,8-dimethyl-7-(3-methylbutoxy)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Chloro-4,8-dimethyl-7-(3-methylbutoxy)-2H-chromen-2-one [ACD/IUPAC Name]
3-Chloro-4,8-diméthyl-7-(3-méthylbutoxy)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-chloro-4,8-dimethyl-7-(3-methylbutoxy)chromen-2-one
3-chloro-7-(isopentyloxy)-4,8-dimethyl-2H-chromen-2-one
425683-27-8 [RN]
AC1LI4L6
AGN-PC-0JWZ7X
MCULE-7852028930
More...

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

AO-375/15015069 [DBID]
ZINC00383195 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 158.5±27.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 78.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3366.13
    ACD/KOC (pH 5.5): 11649.69
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3366.13
    ACD/KOC (pH 7.4): 11649.69
    Polar Surface Area: 36 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 41.9±5.0 dyne/cm
    Molar Volume: 248.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-007  (Modified Grain method)
    Subcooled liquid VP: 8.4E-006 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):  0.6144
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28665 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 :   1.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.321E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -4.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4825
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2561
 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):  0.00112 Pa (8.4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.000444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0882 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6664 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.693 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): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4751
      Log Koc:  3.677 

 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 = 3.205 (BCF = 1603)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        634  hours   (26.42 days)
    Half-Life from Model Lake :       7060  hours   (294.2 days)

 Removal In Wastewater Treatment:
    Total removal:              79.81  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           3.9          1000       
   Water     11              900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  29.2            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement