ChemSpider 2D Image | 7-chloro-4-methyl-2-oxochromen-6-yl propanoate | C13H11ClO4

7-chloro-4-methyl-2-oxochromen-6-yl propanoate

  • Molecular FormulaC13H11ClO4
  • Average mass266.677 Da
  • Monoisotopic mass266.034576 Da
  • ChemSpider ID586875

More details:






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

2H-1-Benzopyran-2-one, 7-chloro-4-methyl-6-(1-oxopropoxy)- [ACD/Index Name]
7-Chlor-4-methyl-2-oxo-2H-chromen-6-ylpropionat [German] [ACD/IUPAC Name]
7-Chloro-4-methyl-2-oxo-2H-chromen-6-yl propionate [ACD/IUPAC Name]
7-chloro-4-methyl-2-oxochromen-6-yl propanoate
Propionate de 7-chloro-4-méthyl-2-oxo-2H-chromén-6-yle [French] [ACD/IUPAC Name]
7-chloro-4-methyl-2-oxo-2H-chromen-6-yl propanoate
Propionic acid 7-chloro-4-methyl-2-oxo-2H-chromen-6-yl ester

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

A2630/0111955 [DBID]
EU-0041753 [DBID]
TimTec1_003649 [DBID]
ZINC00036224 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 176.3±27.7 °C
Index of Refraction: 1.563
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.77
ACD/KOC (pH 5.5): 1188.70
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.77
ACD/KOC (pH 7.4): 1188.70
Polar Surface Area: 53 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 201.2±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  20.66
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6853
   Biowin6 (MITI Non-Linear Model):   0.5590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3800
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 8.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9847 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.013 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  338.1
      Log Koc:  2.529 

 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 = 1.974 (BCF = 94.15)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7413  hours   (308.9 days)
    Half-Life from Model Lake : 8.101E+004  hours   (3375 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0668          1.61         1000       
   Water     17.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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