ChemSpider 2D Image | Spiro(4.4)nonane | C9H16

Spiro(4.4)nonane

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID71292

More details:

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

Spiro(4.4)nonane
Spiro[4.4]nonan [German] [ACD/IUPAC Name]
Spiro[4.4]nonane [ACD/Index Name] [ACD/IUPAC Name]
Spiro[4.4]nonane [French] [ACD/IUPAC Name]
175-93-9 [RN]
178979-27-6 [RN]
Spiro(4,4)nonane
spirononane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.1±7.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 40.7±11.7 °C
Index of Refraction: 1.478
Molar Refractivity: 39.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.99
ACD/KOC (pH 5.5): 1934.35
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.99
ACD/KOC (pH 7.4): 1934.35
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 140.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.672
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-001  atm-m3/mole
   Group Method:   7.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  1.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.7739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4583
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4561
     BioHC Half-Life (days)     : 285.8342

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  600 Pa (4.5 mm Hg)
  Log Koa (Koawin est  ): 3.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  6.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  4.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2348 E-12 cm3/molecule-sec
      Half-Life =     1.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.708 (BCF = 510)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.263 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    31.31  percent
    Total to Air:               67.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.1            35.5         1000       
   Water     33.6            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 231 hr

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