ChemSpider 2D Image | [(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl chloride | C12H9ClO4

[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl chloride

  • Molecular FormulaC12H9ClO4
  • Average mass252.650 Da
  • Monoisotopic mass252.018936 Da
  • ChemSpider ID110989

More details:






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

[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl chloride [ACD/IUPAC Name]
[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetylchlorid [German] [ACD/IUPAC Name]
Acetyl chloride, ((4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)-, (S)-
Acetyl chloride, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
Chlorure de [(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétyle [French] [ACD/IUPAC Name]
(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetyl chloride
(4-methyl-2-oxobenzo[b]pyran-7-yloxy)acetyl chloride
2-((4-Methyl-2-oxo-2H-chromen-7-yl)oxy)acetyl chloride
2-(4-methyl-2-oxochromen-7-yloxy)acetyl chloride
2-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETYL CHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00143299 [DBID]
ZINC04284407 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 404.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 175.5±27.7 °C
Index of Refraction: 1.573
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 463.94
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.28
ACD/KOC (pH 7.4): 463.94
Polar Surface Area: 53 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 184.1±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  6.346e+004
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31366 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acid Chloride/Halide
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -4.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.5178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3803
   Biowin6 (MITI Non-Linear Model):   0.1340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4030
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 3.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  7.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  6.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2342 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      409.8  hours   (17.07 days)
    Half-Life from Model Lake :       4604  hours   (191.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           0.785        1000       
   Water     48.6            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 330 hr




                    

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