ChemSpider 2D Image | (6-Chloro-7-methyl-2-oxo-2H-chromen-4-yl)methyl acetate | C13H11ClO4

(6-Chloro-7-methyl-2-oxo-2H-chromen-4-yl)methyl acetate

  • Molecular FormulaC13H11ClO4
  • Average mass266.677 Da
  • Monoisotopic mass266.034576 Da
  • ChemSpider ID6536893

More details:

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

(6-Chlor-7-methyl-2-oxo-2H-chromen-4-yl)methyl-acetat [German] [ACD/IUPAC Name]
(6-Chloro-7-methyl-2-oxo-2H-chromen-4-yl)methyl acetate [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 4-[(acetyloxy)methyl]-6-chloro-7-methyl- [ACD/Index Name]
Acétate de (6-chloro-7-méthyl-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
(6-CHLORO-7-METHYL-2-OXOCHROMEN-4-YL)METHYL ACETATE

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

ZINC07109928 [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: 419.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 177.4±27.7 °C
Index of Refraction: 1.563
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.26
ACD/KOC (pH 5.5): 921.66
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.26
ACD/KOC (pH 7.4): 921.66
Polar Surface Area: 53 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 200.9±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-005 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):  322.5
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6761
   Biowin6 (MITI Non-Linear Model):   0.4095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8114
 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):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 6.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  7.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  5.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3800 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.017895 E-17 cm3/molecule-sec
      Half-Life =     0.190 Days (at 7E11 mol/cm3)
      Half-Life =      4.570 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.8
      Log Koc:  2.292 

 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 = 0.898 (BCF = 7.902)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      929.9  hours   (38.75 days)
    Half-Life from Model Lake : 1.028E+004  hours   (428.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0988          1.62         1000       
   Water     29.7            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 814 hr

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