ChemSpider 2D Image | 4-Methyl-6,7-methylenedioxycoumarin | C11H8O4

4-Methyl-6,7-methylenedioxycoumarin

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID529662

More details:






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

15071-04-2 [RN]
4-Methyl-6,7-methylenedioxycoumarin
6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-one, 8-methyl- [ACD/Index Name]
8-Methyl-6H-[1,3]dioxolo[4,5-g]chromen-6-on [German] [ACD/IUPAC Name]
8-Methyl-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ACD/IUPAC Name]
8-Méthyl-6H-[1,3]dioxolo[4,5-g]chromén-6-one [French] [ACD/IUPAC Name]
[15071-04-2]
4-Methylayapin
6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-one,8-methyl-
8-?methyl-6H-?1,?3-?Dioxolo[4,?5-?g]?[1]?benzopyran-?6-?one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00187077 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 369.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 168.0±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.79
ACD/KOC (pH 5.5): 284.07
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.79
ACD/KOC (pH 7.4): 284.07
Polar Surface Area: 45 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 146.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  641.8
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0883
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8817
   Biowin6 (MITI Non-Linear Model):   0.9044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9000
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0133 Pa (9.96E-005 mm Hg)
  Log Koa (Koawin est  ): 8.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  6.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.00497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7748 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.528 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): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.25
      Log Koc:  1.877 

 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 = 0.934 (BCF = 8.589)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.588E+004  hours   (2745 days)
    Half-Life from Model Lake : 7.188E+005  hours   (2.995E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0959          1.44         1000       
   Water     26.9            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 511 hr




                    

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