ChemSpider 2D Image | 3,4-dimethylcyclopent-2-enone | C7H10O

3,4-dimethylcyclopent-2-enone

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID108597

More details:

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

250-199-5 [EINECS]
2-Cyclopenten-1-one, 3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-2-cyclopenten-1-one [ACD/IUPAC Name]
3,4-Diméthyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3,4-Dimethylcyclopent-2-en-1-one
3,4-dimethylcyclopent-2-enone
30434-64-1 [RN]
Dimethyl-2-cyclopentenone-1
DS-4058
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      904 (estimated with error: 57) NIST Spectra mainlib_202051

    • Retention Index (Normal Alkane):

      986.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 30434641; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 167.5±10.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 58.9±9.8 °C
Index of Refraction: 1.465
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.59
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.59
Polar Surface Area: 17 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 116.5±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4046
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1480.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.738E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -2.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5413
   Biowin6 (MITI Non-Linear Model):   0.5875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1310
 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):  263 Pa (1.97 mm Hg)
  Log Koa (Koawin est  ): 4.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  7.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-007 
       Mackay model           :  9.14E-007 
       Octanol/air (Koa) model:  5.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9070 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22
      Log Koc:  1.342 

 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 = 0.588 (BCF = 3.877)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.41  hours
    Half-Life from Model Lake :        278  hours   (11.58 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                2.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           1.68         1000       
   Water     36.5            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 339 hr

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