ChemSpider 2D Image | (5-Hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid | C13H16O4

(5-Hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID116779

More details:

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

(5-Hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid [ACD/IUPAC Name]
(5-Hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)essigsäure [German] [ACD/IUPAC Name]
2-Benzofuranacetic acid, 2,3-dihydro-5-hydroxy-4,6,7-trimethyl- [ACD/Index Name]
Acide (5-hydroxy-4,6,7-triméthyl-2,3-dihydro-1-benzofuran-2-yl)acétique [French] [ACD/IUPAC Name]
139232-40-9 [RN]
2-(2,3-Dihydro-5-hydroxy-4,6,7-trimethylbenzofuranyl)acetic acid
2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid
5-Htdbaa
5-Hydroxy-4,6,7-trimethyl-2,3-dihydrobenzofuran-2-acetic acid

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

Irfi 005 [DBID]
Irfi-005 [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: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 178.6±22.2 °C
Index of Refraction: 1.577
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.58
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 189.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.2E-006 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):  371.5
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1146.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-013  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1742
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.4372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1099
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 14.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  61.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.1232 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.5
      Log Koc:  2.437 

 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: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.639E+009  hours   (1.933E+008 days)
    Half-Life from Model Lake : 5.061E+010  hours   (2.109E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.91e-006       1.2          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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