ChemSpider 2D Image | 1,3-Benzodioxol-5-yl[4-(methoxycarbonyl)-2-propylphenoxy]acetic acid | C20H20O7

1,3-Benzodioxol-5-yl[4-(methoxycarbonyl)-2-propylphenoxy]acetic acid

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID13943913

More details:

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

1,3-Benzodioxol-5-yl[4-(methoxycarbonyl)-2-propylphenoxy]acetic acid [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl[4-(methoxycarbonyl)-2-propylphenoxy]essigsäure [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-acetic acid, α-[4-(methoxycarbonyl)-2-propylphenoxy]- [ACD/Index Name]
159590-92-8 [RN]
2-(Benzo[d][1,3]dioxol-5-yl)-2-(4-(methoxycarbonyl)-2-propylphenoxy)acetic acid
Acide 1,3-benzodioxol-5-yl[4-(méthoxycarbonyl)-2-propylphénoxy]acétique [French] [ACD/IUPAC Name]
(2H-1,3-Benzodioxol-5-yl)[4-(methoxycarbonyl)-2-propylphenoxy]acetic acid
[159590-92-8] [RN]
2-(1,3-benzodioxol-5-yl)-2-(4-methoxycarbonyl-2-propylphenoxy)acetic acid
2-(Benzo[d][1,3]dioxol-5-yl)-2-(4-(methoxycarbonyl)-2-propylphenoxy)aceticacid
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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: 531.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 187.0±23.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 5.54
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 284.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 2.69E-008 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):  2.008
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.613E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2675
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6319  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.7085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8143
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  7.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8135 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1601
      Log Koc:  3.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.563E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.164  years  
  Kb Half-Life at pH 7:      61.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.735E+010  hours   (2.39E+009 days)
    Half-Life from Model Lake : 6.256E+011  hours   (2.607E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       6.47e-006       3.84         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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