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Search term: 2342201 (Found by CSID)
ChemSpider 2D Image | Senkyunolide A | C12H16O2

Senkyunolide A

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID2342201

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one
(3S)-3-Butyl-4,5-dihydro-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-3-Butyl-4,5-dihydro-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S)-3-Butyl-4,5-dihydro-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (3S)- [ACD/Index Name]
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (S)-
63038-10-8 [RN]
Senkyunolide A
(3S)-3-butyl-4,5-dihydro-1(3H)-isobenzofuranone
(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
More...

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

74QZK813SO [DBID]
63038-10-8,62006-39-7 [DBID]
UNII:74QZK813SO [DBID]
UNII-74QZK813SO [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 154.2±16.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 54.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.77
    ACD/KOC (pH 5.5): 1044.06
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.77
    ACD/KOC (pH 7.4): 1044.06
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 36.9±5.0 dyne/cm
    Molar Volume: 179.7±5.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000277  (Modified Grain method)
    Subcooled liquid VP: 0.000662 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):  203.4
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.445E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9386
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2129  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0684  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6968
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3410
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0883 Pa (0.000662 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.5089 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.788 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.4
      Log Koc:  2.767 

 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 = 1.439 (BCF = 27.45)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.394  hours
    Half-Life from Model Lake :      175.1  hours   (7.296 days)

 Removal In Wastewater Treatment:
    Total removal:              12.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.86  percent
    Total to Air:                8.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00184         0.0102       1000       
   Water     22.5            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.252           3.24e+003    0          
     Persistence Time: 377 hr

    Click to predict properties on the Chemicalize site


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