ChemSpider 2D Image | Allyl 6-chloro-2H-chromene-3-carboxylate | C13H11ClO3

Allyl 6-chloro-2H-chromene-3-carboxylate

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID3032105

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 6-chloro-, 2-propen-1-yl ester [ACD/Index Name]
6-Chloro-2H-chromène-3-carboxylate d'allyle [French] [ACD/IUPAC Name]
Allyl 6-chloro-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Allyl-6-chlor-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
338420-13-6 [RN]
6-CHLORO-2H-CHROMENE-3-CARBOXYLIC ACID ALLYL ESTER
ALLYL-6-CHLORO-2H-CHROMENE-3-CARBOXYLATE
MFCD00202039 [MDL number]
prop-2-en-1-yl 6-chloro-2H-chromene-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 154.2±26.9 °C
Index of Refraction: 1.571
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.42
ACD/KOC (pH 5.5): 2437.36
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.42
ACD/KOC (pH 7.4): 2437.36
Polar Surface Area: 36 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 196.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000335 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):  11.57
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7519
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6300
   Biowin6 (MITI Non-Linear Model):   0.4947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1093
 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):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 9.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.000359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.0279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8096 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 191.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      892.9  hours   (37.21 days)
    Half-Life from Model Lake :       9874  hours   (411.4 days)

 Removal In Wastewater Treatment:
    Total removal:              24.54  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.054           1.23         1000       
   Water     17.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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