ChemSpider 2D Image | Ethyl 6-chloro-2-chromanecarboxylate | C12H13ClO3

Ethyl 6-chloro-2-chromanecarboxylate

  • Molecular FormulaC12H13ClO3
  • Average mass240.683 Da
  • Monoisotopic mass240.055328 Da
  • ChemSpider ID148252

More details:






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

2H-1-Benzopyran-2-carboxylic acid, 6-chloro-3,4-dihydro-, ethyl ester [ACD/Index Name]
6-Chloro-2-chromancarboxylic acid ethyl ester
6-Chloro-2-chromanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-chloro-2-chromanecarboxylate [ACD/IUPAC Name]
ethyl 6-chlorochromane-2-carboxylate
Ethyl-6-chlor-2-chromancarboxylat [German] [ACD/IUPAC Name]
33533-96-9 [RN]
3831-29-6 [RN]
ethyl 6-chlorochroman-2-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 137.6±26.9 °C
Index of Refraction: 1.538
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.13
ACD/KOC (pH 5.5): 1616.02
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.13
ACD/KOC (pH 7.4): 1616.02
Polar Surface Area: 36 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 193.4±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):  309.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000322  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  96.93
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.1663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4627
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2613
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 5.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  6.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  5.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8811 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.89
      Log Koc:  1.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.499 (BCF = 31.54)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.04  hours
    Half-Life from Model Lake :      294.2  hours   (12.26 days)

 Removal In Wastewater Treatment:
    Total removal:               7.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.45  percent
    Total to Air:                3.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.095           1.32         1000       
   Water     17.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.295           8.1e+003     0          
     Persistence Time: 879 hr




                    

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