ChemSpider 2D Image | 3-(~2~H_3_)Methyl-2-cyclopenten-1-one | C6H5D3O

3-(2H3)Methyl-2-cyclopenten-1-one

  • Molecular FormulaC6H5D3O
  • Average mass99.146 Da
  • Monoisotopic mass99.076347 Da
  • ChemSpider ID8829533

  • Non-standard isotope - Non-standard isotope

More details:

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

2-Cyclopenten-1-one, 3-(methyl-d3)- [ACD/Index Name]
3-(2H3)Methyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-(2H3)Methyl-2-cyclopenten-1-one [ACD/IUPAC Name]
3-(2H3)Méthyl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 157.5±10.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 53.1±9.8 °C
Index of Refraction: 1.482
Molar Refractivity: 27.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 73.57
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 73.57
Polar Surface Area: 17 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 96.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  157.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.015e+004
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4268.5 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 :   2.83E-005  atm-m3/mole
   Group Method:   2.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -2.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.7669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5899
   Biowin6 (MITI Non-Linear Model):   0.7512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0511
 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):  449 Pa (3.37 mm Hg)
  Log Koa (Koawin est  ): 4.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-009 
       Octanol/air (Koa) model:  3.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-007 
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  3.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2287 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 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): 3.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.3
      Log Koc:  1.124 

 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 = 0.267 (BCF = 1.849)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      210.5  hours   (8.771 days)
    Half-Life from Model Lake :       2379  hours   (99.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           1.71         1000       
   Water     41.8            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 359 hr

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