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Search term: MF = 'C_{9}H_{12}O_{3}'

ChemSpider 2D Image | 2-Oxaspiro[4.5]decane-1,3-dione | C9H12O3

2-Oxaspiro[4.5]decane-1,3-dione

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID2018746

More details:






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

2-Oxaspiro[4.5]decan-1,3-dion [German] [ACD/IUPAC Name]
2-Oxaspiro[4.5]decane-1,3-dione [ACD/Index Name] [ACD/IUPAC Name]
2-Oxaspiro[4.5]décane-1,3-dione [French] [ACD/IUPAC Name]
[6051-25-8]
2-Oxa-spiro[4.5]decane-1,3-dione
2-Oxaspiro[4.5]decane-1,3-Dione (en)
2-OXASPIRO[4_5]DECANE-1,3-DIONE
6051-25-8 [RN]
'6051-25-8
C9H12O3
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38063]
    • Safety:

      20/21/22 Novochemy [NC-38063]
      20/21/36/37/39 Novochemy [NC-38063]
      GHS07; GHS09 Novochemy [NC-38063]
      H332; H403 Novochemy [NC-38063]
      Irritant SynQuest 2H26-1-00
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-38063]
      R52/53 Novochemy [NC-38063]
      Warning Novochemy [NC-38063]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 322.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 154.5±16.5 °C
Index of Refraction: 1.502
Molar Refractivity: 41.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.36
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.36
Polar Surface Area: 43 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 141.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.029  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  158.2
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.2492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.3748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  3.77 Pa (0.0283 mm Hg)
  Log Koa (Koawin est  ): 5.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-007 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-005 
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2932 E-12 cm3/molecule-sec
      Half-Life =     1.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.6
      Log Koc:  1.270 

 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 = 1.642 (BCF = 43.9)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.87  hours   (1.161 days)
    Half-Life from Model Lake :      412.8  hours   (17.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.47  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.87  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            35.2         1000       
   Water     17.8            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.444           8.1e+003     0          
     Persistence Time: 985 hr




                    

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