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Search term: LOGSONSNCYTHPS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Cyclopentan-1,3-dion | C5H6O2

Cyclopentan-1,3-dion

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID69875

More details:

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

1,3-Cyclopentandion [German] [ACD/IUPAC Name]
1,3-Cyclopentanedione [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cyclopentanedione [French] [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cyclopentene Dione
1362728 [Beilstein]
223-372-8 [EINECS]
3859-41-4 [RN]
Cyclopentan-1,3-dion
cyclopentane-1,3-dione
MFCD00001405 [MDL number]
More...

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

98107S5K06 [DBID]
177164_ALDRICH [DBID]
29730_FLUKA [DBID]
29733_FLUKA [DBID]
CCRIS 4693 [DBID]
CHEBI:36127 [DBID]
NSC364015 [DBID]
UNII:98107S5K06 [DBID]
UNII-98107S5K06 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 221.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 80.1±19.6 °C
Index of Refraction: 1.483
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.81
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.04
Polar Surface Area: 34 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 81.7±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.776  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.333e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.514E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7145
   Biowin2 (Non-Linear Model)     :   0.6703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9374  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7149
   Biowin6 (MITI Non-Linear Model):   0.8880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3077
 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):  94.8 Pa (0.711 mm Hg)
  Log Koa (Koawin est  ): 6.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-008 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8331 E-12 cm3/molecule-sec
      Half-Life =     2.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+004  hours   (1644 days)
    Half-Life from Model Lake : 4.304E+005  hours   (1.794E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           67           1000       
   Water     39.1            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 558 hr

Click to predict properties on the Chemicalize site


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