ChemSpider 2D Image | Desmethoxyyangonin | C14H12O3

Desmethoxyyangonin

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID4438012

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one
15345-89-8 [RN]
2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)- [ACD/Index Name]
2H-Pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one
4-Methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-[(E)-2-phénylvinyl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
5,6-Dehydrokavain
demethoxyyangonin
More...

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

181238 [DBID]
F2MBQ8QRUN [DBID]
1952-41-6 15345-89-8 [DBID]
1952-41-6; 1952-41-6 15345-89-8; 25532-45-0 [DBID]
AIDS224739 [DBID]
AIDS-224739 [DBID]
C09925 [DBID]
NCGC00091904-01 [DBID]
NSC 112161 [DBID]
NSC112161 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 188.0±23.3 °C
Index of Refraction: 1.588
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 73.00
ACD/KOC (pH 5.5): 750.54
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 73.00
ACD/KOC (pH 7.4): 750.54
Polar Surface Area: 36 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 191.9±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  1399
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  536.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.9017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8483  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.2708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1181
 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):  0.00485 Pa (3.64E-005 mm Hg)
  Log Koa (Koawin est  ): 5.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  1.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  1.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.7713 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.595000 E-17 cm3/molecule-sec
      Half-Life =     0.108 Days (at 7E11 mol/cm3)
      Half-Life =      2.596 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282
      Log Koc:  2.450 

 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 = 0.514 (BCF = 3.269)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      547.6  hours   (22.81 days)
    Half-Life from Model Lake :       6100  hours   (254.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           0.865        1000       
   Water     37.7            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0936          3.24e+003    0          
     Persistence Time: 380 hr

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