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Search term: CHDAMWZEYINXCG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | beta-EMGBL | C7H12O2

β-EMGBL

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID36334

More details:

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

2(3H)-Furanone, 4-ethyldihydro-4-methyl- [ACD/Index Name]
4-Ethyl-4-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-Ethyl-4-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
4-Éthyl-4-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
4-ethyl-4-methyldihydrofuran-2(3H)-one
4-Ethyldihydro-4-methyl-2(3H)-furanone
50598-34-0 [RN]
β-EMGBL
2(3H)-Furanone, dihydro-4-ethyl-4-methyl-
4-Ethyl-4-methyl-dihydro-furan-2-one
More...

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

BRN 0108838 [DBID]
C13717 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 205.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 74.5±15.9 °C
Index of Refraction: 1.429
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 77.46
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 77.46
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 132.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.171e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3267.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8319
   Biowin6 (MITI Non-Linear Model):   0.9316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3005
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 3.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  2.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  2.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8877 E-12 cm3/molecule-sec
      Half-Life =     3.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.68
      Log Koc:  1.527 

 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 = 0.113 (BCF = 1.298)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.95  hours
    Half-Life from Model Lake :      225.3  hours   (9.387 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                3.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.17            88.9         1000       
   Water     42.1            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 300 hr

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