ChemSpider 2D Image | (R)-(+)-Kavain | C14H14O3

(R)-(+)-Kavain

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID4444888
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


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(R)-(+)-Kavain
(+)-kavain
(6R)-4-methoxy-6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one
(6R)-4-Méthoxy-6-[(E)-2-phényléthènyl]-5,6-dihydro-2H-pyran-2-one [French]
(6R)-4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6R)-4-Methoxy-6-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6R)-4-Méthoxy-6-[(E)-2-phénylvinyl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one
(R)-kavain
[R-(E)]-5,6-Dihydro-4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09947 [DBID]
NCGC00091905-01 [DBID]
Prestwick0_000207 [DBID]
Prestwick1_000207 [DBID]
SPBio_002114 [DBID]

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

    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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