ChemSpider 2D Image | spiro(5.6)dodecane | C12H22

spiro(5.6)dodecane

  • Molecular FormulaC12H22
  • Average mass166.303 Da
  • Monoisotopic mass166.172150 Da
  • ChemSpider ID8743

More details:

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

spiro(5.6)dodecane
Spiro[5.6]dodecan [German] [ACD/IUPAC Name]
Spiro[5.6]dodecane [ACD/Index Name] [ACD/IUPAC Name]
Spiro[5.6]dodécane [French] [ACD/IUPAC Name]
181-15-7 [RN]
18450-73-2 [RN]
Spiro(5,6)dodecane
Spiro[5.6]dodecane(6CI,7CI,8CI,9CI)

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

NSC169769 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 241.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.9±0.8 kJ/mol
Flash Point: 85.8±11.7 °C
Index of Refraction: 1.476
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4877.82
ACD/KOC (pH 5.5): 15192.33
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4877.82
ACD/KOC (pH 7.4): 15192.33
Polar Surface Area: 0 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 189.7±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.214  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1705
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-001  atm-m3/mole
   Group Method:   2.13E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.747E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  1.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.2542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5020
   Biowin6 (MITI Non-Linear Model):   0.6738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8183
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7224
     BioHC Half-Life (days)     : 527.7447

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 4.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  7.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  6.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5435 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 3.842 (BCF = 6950)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.616 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.317  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    60.31  percent
    Total to Air:               38.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.797           16.5         1000       
   Water     4.85            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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