ChemSpider 2D Image | Methyl 6-methoxy-2H-chromene-3-carboxylate | C12H12O4

Methyl 6-methoxy-2H-chromene-3-carboxylate

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID1220231

More details:






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

2H-1-Benzopyran-3-carboxylic acid, 6-methoxy-, methyl ester [ACD/Index Name]
338759-76-5 [RN]
6-Méthoxy-2H-chromène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-methoxy-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Methyl-6-methoxy-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00202061 [MDL number]
[338759-76-5]
6-Methoxy-2H-chromene-3-carboxylic acid methyl ester
6-Methoxy-2H-chromene-3-carboxylicacidmethylester
http:////www.amadischem.com/proen/601343/
More...

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

Bionet2_000160 [DBID]
ZINC01391448 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 150.5±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.59
ACD/KOC (pH 5.5): 448.82
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.59
ACD/KOC (pH 7.4): 448.82
Polar Surface Area: 45 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 180.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000239  (Modified Grain method)
    Subcooled liquid VP: 0.000969 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):  270.7
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.29 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 :   7.54E-009  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.558E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8426
   Biowin6 (MITI Non-Linear Model):   0.8726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7250
 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):  0.129 Pa (0.000969 mm Hg)
  Log Koa (Koawin est  ): 8.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  0.00023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000838 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6476 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 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): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.4
      Log Koc:  2.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.196 (BCF = 15.71)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1205  hours   (50.21 days)
    Half-Life from Model Lake : 1.327E+004  hours   (552.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0744          1.41         1000       
   Water     23.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 920 hr




                    

Click to predict properties on the Chemicalize site






Advertisement