ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yloxy)propanoic acid | C10H10O5

2-(1,3-Benzodioxol-5-yloxy)propanoic acid

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID2416414

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

106690-34-0 [RN]
2-(1,3-Benzodioxol-5-yloxy)propanoic acid [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yloxy)propansäure [German] [ACD/IUPAC Name]
2-(2H-1,3-benzodioxol-5-yloxy)propanoic acid
2-(Benzo[d][1,3]dioxol-5-yloxy)propanoic acid
Acide 2-(1,3-benzodioxol-5-yloxy)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-(1,3-benzodioxol-5-yloxy)- [ACD/Index Name]
(2S)-2-(1,3-Benzodioxol-5-yloxy)propanoic acid [ACD/IUPAC Name]
(R)-tert-Butyl (2-oxoazepan-3-yl)carbamate
[106690-34-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422219 [DBID]
BAS 13522230 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 345.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 138.4±18.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 49.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 65 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 152.6±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  1.982e+005
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -6.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3219
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2604
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3349
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 6.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  5.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  4.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.5208 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.731 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00541 (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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+005  hours   (7705 days)
    Half-Life from Model Lake : 2.018E+006  hours   (8.406E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0484          0.637        1000       
   Water     43.5            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 426 hr

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