ChemSpider 2D Image | 2-Iodo-2-cyclopenten-1-one | C5H5IO

2-Iodo-2-cyclopenten-1-one

  • Molecular FormulaC5H5IO
  • Average mass207.997 Da
  • Monoisotopic mass207.938507 Da
  • ChemSpider ID9042780

More details:






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

2-Cyclopenten-1-one, 2-iodo- [ACD/Index Name]
2-Iod-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Iodo-2-cyclopenten-1-one [ACD/IUPAC Name]
2-Iodo-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-iodo-2-cyclopent-2-en-1-one
2-Iodocyclopent-2-en-1-one
2-Iodocyclopent-2-enone
2-Iodo-cyclopent-2-enone
33948-35-5 [RN]
iodocyclopentenone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.0±0.1 g/cm3
    Boiling Point: 236.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.7±24.6 °C
    Index of Refraction: 1.616
    Molar Refractivity: 35.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.54
    ACD/KOC (pH 5.5): 147.82
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.54
    ACD/KOC (pH 7.4): 147.82
    Polar Surface Area: 17 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 44.6±5.0 dyne/cm
    Molar Volume: 102.7±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) =  1.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  228.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  23.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.127  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1992
           log Kow used: 1.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1619.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.27E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.745E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.52  (KowWin est)
      Log Kaw used:  -4.032  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.552
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6554
       Biowin2 (Non-Linear Model)     :   0.4018
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2567
       Biowin6 (MITI Non-Linear Model):   0.1049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1306
     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):  16 Pa (0.12 mm Hg)
      Log Koa (Koawin est  ): 5.552
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.88E-007 
           Octanol/air (Koa) model:  8.75E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.77E-006 
           Mackay model           :  1.5E-005 
           Octanol/air (Koa) model:  7E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.2173 E-12 cm3/molecule-sec
          Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.528 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
          Half-Life =     7.196 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  13.58
          Log Koc:  1.133 
    
     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 = 0.473 (BCF = 2.97)
           log Kow used: 1.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      373.5  hours   (15.56 days)
        Half-Life from Model Lake :       4195  hours   (174.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.11  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       0.72            10.4         1000       
       Water     41.1            900          1000       
       Soil      58              1.8e+003     1000       
       Sediment  0.105           8.1e+003     0          
         Persistence Time: 665 hr
    
    
    
    
                        

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