ChemSpider 2D Image | Spiro[2.5]octan-6-one | C8H12O

Spiro[2.5]octan-6-one

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID14201036

More details:

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

15811-21-9 [RN]
Spiro[2.5]octan-6-on [German] [ACD/IUPAC Name]
Spiro[2.5]octan-6-one [ACD/Index Name] [ACD/IUPAC Name]
Spiro[2.5]octan-6-one [French] [ACD/Index Name] [ACD/IUPAC Name]
(1S,2S)-2-Aminocyclopentanol [ACD/IUPAC Name]
[15811-21-9] [RN]
AGN-PC-02C84G
CTK8H1135
MFCD09868097 [MDL number]
MolPort-020-173-947
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 194.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.0±3.0 kJ/mol
    Flash Point: 64.2±10.7 °C
    Index of Refraction: 1.493
    Molar Refractivity: 35.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 100.16
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.38
    ACD/KOC (pH 7.4): 100.16
    Polar Surface Area: 17 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 34.5±5.0 dyne/cm
    Molar Volume: 120.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2380
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-005  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -2.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5113
   Biowin2 (Non-Linear Model)     :   0.2827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6464
   Biowin6 (MITI Non-Linear Model):   0.8309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6101
 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):  112 Pa (0.842 mm Hg)
  Log Koa (Koawin est  ): 4.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-008 
       Octanol/air (Koa) model:  1.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.65E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  9.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7405 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.4
      Log Koc:  1.666 

 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 = 0.751 (BCF = 5.638)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      185.4  hours   (7.727 days)
    Half-Life from Model Lake :       2116  hours   (88.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            23.9         1000       
   Water     33.3            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 760 hr

    Click to predict properties on the Chemicalize site


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