ChemSpider 2D Image | spiro(2.5)octane | C8H14

spiro(2.5)octane

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID119766

More details:

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

185-65-9 [RN]
spiro(2.5)octane
Spiro[2.5]octan [German] [ACD/IUPAC Name]
Spiro[2.5]octane [ACD/Index Name] [ACD/IUPAC Name]
Spiro[2.5]octane [French] [ACD/Index Name] [ACD/IUPAC Name]
189-96-8 [RN]
MFCD00060829
Spiro[2,5]octane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 147.6±7.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.8 kJ/mol
Flash Point: 23.3±11.7 °C
Index of Refraction: 1.479
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.07
ACD/KOC (pH 5.5): 1263.17
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.07
ACD/KOC (pH 7.4): 1263.17
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 29.4±5.0 dyne/cm
Molar Volume: 123.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.77
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-001  atm-m3/mole
   Group Method:   5.35E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  0.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5900
   Biowin6 (MITI Non-Linear Model):   0.8020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3382
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3673
     BioHC Half-Life (days)     : 232.9937

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77E+003 Pa (13.3 mm Hg)
  Log Koa (Koawin est  ): 3.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-009 
       Octanol/air (Koa) model:  2.58E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-008 
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  2.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1218 E-12 cm3/molecule-sec
      Half-Life =     1.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.329 (BCF = 213.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.074  hours
    Half-Life from Model Lake :      99.74  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.86  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.44  percent
    Total to Air:               83.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.5            36           1000       
   Water     49.8            900          1000       
   Soil      21.7            1.8e+003     1000       
   Sediment  9.97            8.1e+003     0          
     Persistence Time: 157 hr

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