ChemSpider 2D Image | MFCD00042963 | C7H10O2

MFCD00042963

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID81034

More details:

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

22627-70-9 [RN]
245-138-4 [EINECS]
2-Cyclopenten-1-one, 3-ethoxy- [ACD/Index Name]
3-Ethoxy-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-Ethoxy-2-cyclopenten-1-one [ACD/IUPAC Name]
3-Éthoxy-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3-Ethoxy-2-cyclopentenone
3-Ethoxycyclopent-2-en-1-one
MFCD00042963
2-Cyclopenten-1-one,3-ethoxy-
More...

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

2041482 [DBID]
393037_ALDRICH [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: 229.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 101.8±17.8 °C
Index of Refraction: 1.467
Molar Refractivity: 33.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.16
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 51.16
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 122.3±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.604  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.63e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -4.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3470
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5515
   Biowin6 (MITI Non-Linear Model):   0.6366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1802
 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):  73.9 Pa (0.554 mm Hg)
  Log Koa (Koawin est  ): 4.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-008 
       Octanol/air (Koa) model:  8.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-006 
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  6.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7291 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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): 2.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.58
      Log Koc:  0.412 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        296  hours   (12.34 days)
    Half-Life from Model Lake :       3324  hours   (138.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.241           1.57         1000       
   Water     47.2            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 336 hr

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