ChemSpider 2D Image | 3-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]propanoate | C11H11O4

3-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]propanoate

  • Molecular FormulaC11H11O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5329451

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Benzodioxin-2-propanoic acid, 2,3-dihydro-, ion(1-), (2S)- [ACD/Index Name]
3-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]propanoat [German] [ACD/IUPAC Name]
3-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]propanoate [ACD/IUPAC Name]
3-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]propanoate [French] [ACD/IUPAC Name]

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

ZINC00613246 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  1289
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  613.33 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 :   1.09E-010  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.698E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9874  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8282
   Biowin6 (MITI Non-Linear Model):   0.8509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9686
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 10.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.00893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3073 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.74
      Log Koc:  1.443 

 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: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.04E+005  hours   (2.933E+004 days)
    Half-Life from Model Lake : 7.681E+006  hours   (3.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0217          5.54         1000       
   Water     21              360          1000       
   Soil      78.8            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 712 hr

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