ChemSpider 2D Image | (3'Z)-3'-Butylidene-6'-propyl-3',4',5',5a',6,6',7,7a'-octahydro-1'H,3H-spiro[2-benzofuran-1,7'-cyclobuta[e][2]benzofuran]-1',3-dione | C24H28O4

(3'Z)-3'-Butylidene-6'-propyl-3',4',5',5a',6,6',7,7a'-octahydro-1'H,3H-spiro[2-benzofuran-1,7'-cyclobuta[e][2]benzofuran]-1',3-dione

  • Molecular FormulaC24H28O4
  • Average mass380.477 Da
  • Monoisotopic mass380.198761 Da
  • ChemSpider ID4475822

  • Double-bond stereo - Double-bond stereo

More details:

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

(3'Z)-3'-Butylidene-6'-propyl-3',4',5',5a',6,6',7,7a'-octahydro-1'H,3H-spiro[2-benzofuran-1,7'-cyclobuta[e][2]benzofuran]-1',3-dione [ACD/IUPAC Name]
Spiro[cyclobut[e]isobenzofuran-7(1H),1'(3'H)-isobenzofuran]-1,3'-dione, 3-butylidene-3,4,5,5a,6,6',7',7a-octahydro-6-propyl-, (3Z)- [ACD/Index Name]
(Z)-6,8'7,3'-Diligustilide
Angelicide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 337.4±29.9 °C
Index of Refraction: 1.596
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1899.15
ACD/KOC (pH 5.5): 7733.73
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1899.15
ACD/KOC (pH 7.4): 7733.73
Polar Surface Area: 53 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 309.2±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.18E-009 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):  3.377
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6686
   Biowin6 (MITI Non-Linear Model):   0.3171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1096
 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):  5.57E-007 Pa (4.18E-009 mm Hg)
  Log Koa (Koawin est  ): 7.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38 
       Octanol/air (Koa) model:  9.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.000727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6470 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   256.668732 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.429 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.789E+005
      Log Koc:  5.253 

 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 = 2.075 (BCF = 118.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      436.2  hours   (18.18 days)
    Half-Life from Model Lake :       4922  hours   (205.1 days)

 Removal In Wastewater Treatment:
    Total removal:              15.63  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.30  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00455         0.0988       1000       
   Water     17.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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