ChemSpider 2D Image | 2,3-Dihydrobenzofuranyl-5-acetic acid | C10H10O3

2,3-Dihydrobenzofuranyl-5-acetic acid

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID2019093

More details:

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

2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
2-(2,3-Dihydrobenzo[b]furan-5-yl)acetic acid
2,3-Dihydro-1-benzofuran-5-ylacetic acid [ACD/IUPAC Name]
2,3-Dihydro-1-benzofuran-5-ylessigsäure [German] [ACD/IUPAC Name]
2,3-Dihydro-5-benzofuranacetic acid
2,3-Dihydrobenzo[b]furan-5-acetic acid
2,3-Dihydrobenzofuranyl-5-acetic acid
5-Benzofuranacetic acid, 2,3-dihydro- [ACD/Index Name]
69999-16-2 [RN]
Acide 2,3-dihydro-1-benzofuran-5-ylacétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01941301 [DBID]
CCRIS 4693 [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: 345.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 142.1±12.8 °C
Index of Refraction: 1.595
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.87
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 137.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000102  (Modified Grain method)
    Subcooled liquid VP: 0.000594 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):  3050
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1129 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 :   1.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.841E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.5465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5510
 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):  0.0792 Pa (0.000594 mm Hg)
  Log Koa (Koawin est  ): 9.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  0.000412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.0319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8173 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.86
      Log Koc:  1.555 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.154E+005  hours   (2.564E+004 days)
    Half-Life from Model Lake : 6.713E+006  hours   (2.797E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0239          7.37         1000       
   Water     23.7            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 688 hr

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