ChemSpider 2D Image | Spiro[2.4]heptane | C7H12

Spiro[2.4]heptane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID10706809

More details:

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

Spiro[2.4]heptan [German] [ACD/IUPAC Name]
Spiro[2.4]heptane [ACD/Index Name] [ACD/IUPAC Name]
Spiro[2.4]heptane [French] [ACD/IUPAC Name]
185-49-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.4±7.0 °C at 760 mmHg
Vapour Pressure: 18.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±0.8 kJ/mol
Flash Point: 4.2±11.7 °C
Index of Refraction: 1.480
Molar Refractivity: 30.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.57
ACD/KOC (pH 5.5): 783.87
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.57
ACD/KOC (pH 7.4): 783.87
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 28.8±5.0 dyne/cm
Molar Volume: 106.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  41.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.94
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-001  atm-m3/mole
   Group Method:   3.79E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.4800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6120
   Biowin6 (MITI Non-Linear Model):   0.8274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2786
     BioHC Half-Life (days)     : 189.9216

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.29E+003 Pa (39.7 mm Hg)
  Log Koa (Koawin est  ): 2.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-010 
       Octanol/air (Koa) model:  1.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-008 
       Mackay model           :  4.53E-008 
       Octanol/air (Koa) model:  8.87E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6739 E-12 cm3/molecule-sec
      Half-Life =     2.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.951 (BCF = 89.38)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.005  hours
    Half-Life from Model Lake :      93.19  hours   (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.36  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:               92.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.9            69.9         1000       
   Water     51.5            360          1000       
   Soil      12.6            720          1000       
   Sediment  2.02            3.24e+003    0          
     Persistence Time: 119 hr

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