ChemSpider 2D Image | methyl 3,4-methylenedioxy-5-methoxybenzoate | C10H10O5

methyl 3,4-methylenedioxy-5-methoxybenzoate

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID523141

More details:

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

1,3-Benzodioxole-5-carboxylic acid, 7-methoxy-, methyl ester [ACD/Index Name]
22934-58-3 [RN]
7-Méthoxy-1,3-benzodioxole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 3,4-methylenedioxy-5-methoxybenzoate
Methyl 3-methoxy-4,5-methylenedioxybenzoate
Methyl 7-methoxy-1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
Methyl 7-methoxybenzo[d][1,3]dioxole-5-carboxylate
Methyl-7-methoxy-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
[22934-58-3] [RN]
1,3-Benzodioxole-5-carboxylicacid, 7-methoxy-, methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 311.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 137.0±26.5 °C
Index of Refraction: 1.538
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.54
ACD/KOC (pH 5.5): 200.43
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 200.43
Polar Surface Area: 54 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 162.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00049  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  803.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-009  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2174
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7005  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0532
   Biowin6 (MITI Non-Linear Model):   0.9673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0720
 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):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 8.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6083 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.15
      Log Koc:  1.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.908  days   
  Kb Half-Life at pH 7:       1.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.818 (BCF = 6.572)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.855  hours
    Half-Life from Model Lake :      185.4  hours   (7.727 days)

 Removal In Wastewater Treatment:
    Total removal:              10.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                8.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            5.28         1000       
   Water     33.7            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 401 hr

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