ChemSpider 2D Image | 1,3-Benzodioxol-5-ylacetic acid | C9H8O4

1,3-Benzodioxol-5-ylacetic acid

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID68601

More details:

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

1,3-Benzodioxol-5-ylacetic acid [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylessigsäure [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-acetic acid [ACD/Index Name]
2-(1,3-benzodioxol-5-yl)acetic acid
Acide 1,3-benzodioxol-5-ylacétique [French] [ACD/IUPAC Name]
"3,4-methylenedioxyphenylacetic acid"
(1,3-Benzodioxol-5-yl)acetic acid
(1,3-Benzodioxol-5-yl)acetic acid 98%
[3,4-(Methylenedioxy)phenyl]acetic acid

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

AI3-19940 [DBID]
AP-065/41718246 [DBID]
MFCD00014576 [DBID]
NSC119057 [DBID]
NSC14364 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 142.4±12.8 °C
Index of Refraction: 1.595
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.08
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 128.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  7284
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  692.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9746  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7365
   Biowin6 (MITI Non-Linear Model):   0.8288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8508
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 10.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  0.00361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2615 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+007  hours   (6.37E+005 days)
    Half-Life from Model Lake : 1.668E+008  hours   (6.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00108         7.49         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 650 hr


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