ChemSpider 2D Image | Megastigmatrienone 3 | C13H18O

Megastigmatrienone 3

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID4942139

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[(2Z)-2-Buten-1-yliden]-3,5,5-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4E)-4-[(2Z)-2-Buten-1-ylidene]-3,5,5-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4E)-4-[(2Z)-2-Butén-1-ylidène]-3,5,5-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
226-145-1 [EINECS]
2-Cyclohexen-1-one, 4-[(2Z)-2-buten-1-ylidene]-3,5,5-trimethyl-, (4E)- [ACD/Index Name]
5298-13-5 [RN]
Megastigmatrienone 3
MEGASTIGMATRIENONE B
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethyl-1-cyclohex-2-enone
(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
More...

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

ER2A7N6WBO [DBID]
UNII:ER2A7N6WBO [DBID]
UNII-ER2A7N6WBO [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 124.8±9.8 °C
Index of Refraction: 1.540
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.81
ACD/KOC (pH 5.5): 2028.56
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.81
ACD/KOC (pH 7.4): 2028.56
Polar Surface Area: 17 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 196.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00393  (Modified Grain method)
    Subcooled liquid VP: 0.00947 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):  12.48
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.885E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.4935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  1.26 Pa (0.00947 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  6.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.3082 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 254.7682 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  654.9
      Log Koc:  2.816 

 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 = 2.541 (BCF = 347.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.869  hours
    Half-Life from Model Lake :      201.5  hours   (8.396 days)

 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.26  percent
    Total to Air:                3.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           0.848        1000       
   Water     19.5            360          1000       
   Soil      76.5            720          1000       
   Sediment  3.92            3.24e+003    0          
     Persistence Time: 450 hr

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