ChemSpider 2D Image | 4-(Chloromethyl)-7-methyl-2H-chromen-2-one | C11H9ClO2

4-(Chloromethyl)-7-methyl-2H-chromen-2-one

  • Molecular FormulaC11H9ClO2
  • Average mass208.641 Da
  • Monoisotopic mass208.029114 Da
  • ChemSpider ID793571

More details:

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

2H-1-Benzopyran-2-one, 4-(chloromethyl)-7-methyl- [ACD/Index Name]
4-(Chlormethyl)-7-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(Chloromethyl)-7-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-(Chlorométhyl)-7-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
41295-51-6 [RN]
MFCD03848130 [MDL number]
2H-1-Benzopyran-2-one,4-(chloromethyl)-7-methyl-
4-(chloromethyl)-7-methylchromen-2-one
41733-27-1 [RN]
4-Chloromethyl-7-methyl-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489593 [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: 348.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 184.1±23.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.65
    ACD/KOC (pH 5.5): 862.51
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.65
    ACD/KOC (pH 7.4): 862.51
    Polar Surface Area: 26 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 163.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  142.2
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.672E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -3.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5580
   Biowin6 (MITI Non-Linear Model):   0.3624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 6.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  8.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5419 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.890000 E-17 cm3/molecule-sec
      Half-Life =     0.606 Days (at 7E11 mol/cm3)
      Half-Life =     14.552 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756
      Log Koc:  2.879 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      201.4  hours   (8.392 days)
    Half-Life from Model Lake :       2318  hours   (96.59 days)

 Removal In Wastewater Treatment:
    Total removal:               4.89  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           5.56         1000       
   Water     20.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.338           8.1e+003     0          
     Persistence Time: 989 hr

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