ChemSpider 2D Image | 3-Methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid | C10H10O4

3-Methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID3829353

More details:

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

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-3-methyl- [ACD/Index Name]
103204-87-1 [RN]
3-Methyl-2,3-dihydro-1,4-benzodioxin-2-carbonsäure [German] [ACD/IUPAC Name]
3-Methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-méthyl-2,3-dihydro-1,4-benzodioxine-2-carboxylique [French] [ACD/IUPAC Name]
148547-66-4 [RN]
148547-67-5 [RN]
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
3-Methyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid
F2165-0003
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15586015 [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: 344.2±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 139.5±21.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): -1.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 150.6±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  4616
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2053.5 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 :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.901E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9916
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0184  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7642
   Biowin6 (MITI Non-Linear Model):   0.7192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9965
 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):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 9.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.000451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.0348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7611 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.76
      Log Koc:  1.139 

 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: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+006  hours   (5.851E+004 days)
    Half-Life from Model Lake : 1.532E+007  hours   (6.383E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0117          5.74         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 660 hr

    Click to predict properties on the Chemicalize site


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