ChemSpider 2D Image | 1-[(2S)-2-(3-Hydroxy-1-propen-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone | C13H14O3

1-[(2S)-2-(3-Hydroxy-1-propen-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID8438308

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(2S)-2-(3-Hydroxy-1-propen-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2S)-2-(3-Hydroxy-1-propen-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone [ACD/IUPAC Name]
1-[(2S)-2-(3-Hydroxy-1-propén-2-yl)-2,3-dihydro-1-benzofuran-5-yl]éthanone [French] [ACD/IUPAC Name]
1-[(2S)-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
Ethanone, 1-[(2S)-2,3-dihydro-2-[1-(hydroxymethyl)ethenyl]-5-benzofuranyl]- [ACD/Index Name]
1-[(2S)-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one
BITALIN A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL390376/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 157.3±22.2 °C
Index of Refraction: 1.569
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 223.83
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.47
ACD/KOC (pH 7.4): 223.83
Polar Surface Area: 47 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 184.1±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-007  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  2043
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3806.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9958
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5805
   Biowin6 (MITI Non-Linear Model):   0.4994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1857
 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):  0.000876 Pa (6.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8445 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.26
      Log Koc:  1.262 

 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 = -0.616 (BCF = 0.2421)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.08E+007  hours   (1.7E+006 days)
    Half-Life from Model Lake : 4.451E+008  hours   (1.855E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000228        2.57         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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