ChemSpider 2D Image | senkyunolide B | C12H12O3

senkyunolide B

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID4444884

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-Butyliden-7-hydroxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3Z)-3-Butylidene-7-hydroxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3Z)-3-Butylidène-7-hydroxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
(Z)-3-butylidene-7-hydroxyphthalide
1(3H)-Isobenzofuranone, 3-butylidene-7-hydroxy-, (3Z)- [ACD/Index Name]
93236-67-0 [RN]
senkyunolide B
(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one
1(3H)-Isobenzofuranone, 3-butylidene-7-hydroxy- [ACD/Index Name]
3544588 [Beilstein]
More...

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

56197-21-8; 93236-67-0 [DBID]
C09921 [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: 375.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 165.4±20.7 °C
Index of Refraction: 1.667
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.36
ACD/KOC (pH 5.5): 2150.88
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 232.52
ACD/KOC (pH 7.4): 1570.88
Polar Surface Area: 47 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 154.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 1.3E-005 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):  242.7
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.099 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -3.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0487
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2428  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6426
   Biowin6 (MITI Non-Linear Model):   0.6967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3835
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 6.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  7.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  5.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0677 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 1.837 (BCF = 68.77)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.68  hours   (2.112 days)
    Half-Life from Model Lake :      672.7  hours   (28.03 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.03  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           1.05         1000       
   Water     24.1            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.716           3.24e+003    0          
     Persistence Time: 454 hr

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