ChemSpider 2D Image | Dihydrokavain | C14H16O3

Dihydrokavain

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID88817

More details:






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

2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)- [ACD/Index Name]
4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-(2-phényléthyl)-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
Dihydrokavain [Wiki]
dihydrokawain
15345-89-8 [RN]
19451-52-6 [RN]
19902-90-0 [RN]
More...

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

NCGC00091919-01 [DBID]
NSC 112163 [DBID]
NSC112163 [DBID]
NSC23875 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 175.6±23.3 °C
Index of Refraction: 1.544
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.07
ACD/KOC (pH 5.5): 514.47
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.07
ACD/KOC (pH 7.4): 514.47
Polar Surface Area: 36 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 206.0±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  737.4
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.99 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 :   8.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.601E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -4.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.3142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1623
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 6.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  5.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  4.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6209 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0231 (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 = 0.746 (BCF = 5.567)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1059  hours   (44.12 days)
    Half-Life from Model Lake : 1.168E+004  hours   (486.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           2.41         1000       
   Water     33.4            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 407 hr




                    

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