ChemSpider 2D Image | 1-Benzofuran-2-ylacetic acid | C10H8O3

1-Benzofuran-2-ylacetic acid

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID9281024

More details:






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

1-Benzofuran-2-ylacetic acid [ACD/IUPAC Name]
1-Benzofuran-2-ylessigsäure [German] [ACD/IUPAC Name]
2-Benzofuranacetic acid [ACD/Index Name]
Acide 1-benzofuran-2-ylacétique [French] [ACD/IUPAC Name]
MFCD00052742 [MDL number]
62119-70-4 [RN]
(S)-1-(tert-Butoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
[62119-70-4]
1033713-11-9 [RN]
2-(1-benzofuran-2-yl)acetate
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown powder Novochemy [NC-26300]
    • Safety:

      20/21/36/37/39 Novochemy [NC-26300]
      36/37/38 Novochemy [NC-26300]
      GHS07; GHS09 Novochemy [NC-26300]
      H332; H403 Novochemy [NC-26300]
      IRRITANT Matrix Scientific 074341
      P332+P313; P305+P351+P338 Novochemy [NC-26300]
      R22 Novochemy [NC-26300]
      Warning Novochemy [NC-26300]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 331.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 154.0±20.9 °C
Index of Refraction: 1.628
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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):  2941
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1608.8 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 :   4.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -6.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.2790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4239
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 8.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0889 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.6
      Log Koc:  2.198 

 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: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+005  hours   (7513 days)
    Half-Life from Model Lake : 1.967E+006  hours   (8.196E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.07            4.07         1000       
   Water     24.5            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.0838          3.24e+003    0          
     Persistence Time: 637 hr




                    

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