ChemSpider 2D Image | Tremetone | C13H14O2

Tremetone

  • Molecular FormulaC13H14O2
  • Average mass202.249 Da
  • Monoisotopic mass202.099380 Da
  • ChemSpider ID71024
  • defined stereocentres - 1 of 1 defined stereocentres


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Featured data source



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

1-[(2R)-2-Isopropenyl-2,3-dihydro-1-benzofuran-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2R)-2-Isopropenyl-2,3-dihydro-1-benzofuran-5-yl]ethanone [ACD/IUPAC Name]
1-[(2R)-2-Isopropényl-2,3-dihydro-1-benzofuran-5-yl]éthanone [French] [ACD/IUPAC Name]
4976-25-4 [RN]
Ethanone, 1-[(2R)-2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]- [ACD/Index Name]
Ethanone, 1-[2,3-dihydro-2- (1-methylethenyl)-5-benzofuranyl]-, (R)-
Tremetone
1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)- (9CI)
More...

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

451MA27V7H [DBID]
AI3-44563 [DBID]
C08992 [DBID]
NSC 247531 [DBID]
UNII:451MA27V7H [DBID]
UNII-451MA27V7H [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 153.1±21.4 °C
Index of Refraction: 1.543
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.87
ACD/KOC (pH 5.5): 932.58
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.87
ACD/KOC (pH 7.4): 932.58
Polar Surface Area: 26 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 186.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.93
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.9248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4180
   Biowin6 (MITI Non-Linear Model):   0.2779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0526
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5715 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.5
      Log Koc:  2.495 

 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 = 1.162 (BCF = 14.52)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1435  hours   (59.78 days)
    Half-Life from Model Lake : 1.577E+004  hours   (657.1 days)

 Removal In Wastewater Treatment:
    Total removal:              13.29  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           2.65         1000       
   Water     18              900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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