ChemSpider 2D Image | Dehydrocrotonin | C19H22O4

Dehydrocrotonin

  • Molecular FormulaC19H22O4
  • Average mass314.376 Da
  • Monoisotopic mass314.151794 Da
  • ChemSpider ID8578806

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2'R,3R,4a'R,5R,8a'S)-5-(3-Furyl)-2',5'-dimethyl-4,4',4a',5,8',8a'-hexahydro-2'H-spiro[furan-3,1'-naphthalene]-2,7'(3'H)-dion [German] [ACD/IUPAC Name]
(2'R,3R,4a'R,5R,8a'S)-5-(3-Furyl)-2',5'-dimethyl-4,4',4a',5,8',8a'-hexahydro-2'H-spiro[furan-3,1'-naphthalene]-2,7'(3'H)-dione [ACD/IUPAC Name]
(2'R,3R,4a'R,5R,8a'S)-5-(3-Furyl)-2',5'-diméthyl-4,4',4a',5,8',8a'-hexahydro-2'H-spiro[furan-3,1'-naphthalene]-2,7'(3'H)-dione [French] [ACD/IUPAC Name]
72548-29-9 [RN]
Dehydrocrotonin
Spiro[furan-3(2H),1'(7'H)-naphthalene]-2,7'-dione, 5-(3-furanyl)-2',3',4,4',4'a,5,8',8'a-octahydro-2',5'-dimethyl-, (2'R,3R,4a'R,5R,8a'S)- [ACD/Index Name]
trans-Dehydrocrotonin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.90
ACD/KOC (pH 5.5): 697.53
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.90
ACD/KOC (pH 7.4): 697.53
Polar Surface Area: 57 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 257.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.23E-007 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):  26.04
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73362 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5950
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4441
   Biowin6 (MITI Non-Linear Model):   0.1647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5658
 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):  0.00011 Pa (8.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.000839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.0629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9503 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8437
      Log Koc:  3.926 

 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 = 1.634 (BCF = 43.1)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+005  hours   (5639 days)
    Half-Life from Model Lake : 1.477E+006  hours   (6.153E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0323          0.958        1000       
   Water     17.6            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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