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ChemSpider 2D Image | DL-Kavain | C14H14O3

DL-Kavain

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID4520267
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

DL-Kavain
(±)-kawain
177877
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethenyl)-, (E)-(±)-
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-
3155-48-4 [RN]
4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-[(E)-2-phénylvinyl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
More...

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

59780_FLUKA [DBID]
6E3WP1S58E [DBID]
NSC 112162 [DBID]
Prestwick_556 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 432.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 184.6±23.3 °C
Index of Refraction: 1.565
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.03
ACD/KOC (pH 5.5): 815.90
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.03
ACD/KOC (pH 7.4): 815.90
Polar Surface Area: 36 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 199.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-006  (Modified Grain method)
    MP  (exp database):  105.5 deg C
    BP  (exp database):  196 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 4.51E-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):  1154
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.31 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 :   3.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8439  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.2749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1110
 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):  0.00601 Pa (4.51E-005 mm Hg)
  Log Koa (Koawin est  ): 6.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000499 
       Octanol/air (Koa) model:  7.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0384 
       Octanol/air (Koa) model:  6.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5690 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.1690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.512500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.198 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.422 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.028 (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 = 0.580 (BCF = 3.802)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2547  hours   (106.1 days)
    Half-Life from Model Lake : 2.792E+004  hours   (1163 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           1.17         1000       
   Water     36.3            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.095           3.24e+003    0          
     Persistence Time: 392 hr




                    

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