ChemSpider 2D Image | methyl piperonylate | C9H8O4

methyl piperonylate

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID60911

More details:

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

1,3-Benzodioxole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid methyl ester
1,3-Benzodioxole-5-carboxylic acid, methyl ester [ACD/Index Name]
326-56-7 [RN]
Methyl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
methyl 2H-1,3-benzodioxole-5-carboxylate
METHYL 3,4-METHYLENEDIOXYBENZOATE
methyl piperonylate
Methyl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD00030273 [MDL number]
More...

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

AI3-30387 [DBID]
CCRIS 4693 [DBID]
NSC 21790 [DBID]
NSC21790 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 271.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.3±18.8 °C
Index of Refraction: 1.551
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.32
ACD/KOC (pH 5.5): 197.64
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 197.64
Polar Surface Area: 45 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 138.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00548  (Modified Grain method)
    MP  (exp database):  53 deg C
    Subcooled liquid VP: 0.00993 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):  1336
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-008  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.723E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -5.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0998
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9551
   Biowin6 (MITI Non-Linear Model):   0.9540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8781
 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):  1.32 Pa (0.00993 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3815 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.15
      Log Koc:  1.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.755 (BCF = 5.693)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.658  hours
    Half-Life from Model Lake :      163.4  hours   (6.807 days)

 Removal In Wastewater Treatment:
    Total removal:              12.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:               10.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.85            30.6         1000       
   Water     34.2            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 263 hr

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