ChemSpider 2D Image | 1,3-Dehydroadamantane | C10H14

1,3-Dehydroadamantane

  • Molecular FormulaC10H14
  • Average mass134.218 Da
  • Monoisotopic mass134.109543 Da
  • ChemSpider ID124482

More details:

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

1,3-Dehydroadamantane [Wiki]
24569-89-9 [RN]
Tetracyclo[3.3.1.13,7.01,3]decan [German] [ACD/IUPAC Name]
Tetracyclo[3.3.1.13,7.01,3]decane [ACD/IUPAC Name]
Tétracyclo[3.3.1.13,7.01,3]décane [French] [ACD/IUPAC Name]
Tetrahydro-1H,4H-2,5:3a,6a-Dimethanopentalene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.9±0.8 kJ/mol
Flash Point: 52.5±11.7 °C
Index of Refraction: 1.579
Molar Refractivity: 40.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.44
ACD/KOC (pH 5.5): 1324.65
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.44
ACD/KOC (pH 7.4): 1324.65
Polar Surface Area: 0 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 38.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.156
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-002  atm-m3/mole
   Group Method:   2.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  0.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3153
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.6841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5166
     BioHC Half-Life (days)     : 3285.3191

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  616 Pa (4.62 mm Hg)
  Log Koa (Koawin est  ): 3.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-009 
       Octanol/air (Koa) model:  8.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.9E-007 
       Octanol/air (Koa) model:  6.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9966 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1538
      Log Koc:  3.187 

 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 = 2.450 (BCF = 282.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0895 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.194  hours
    Half-Life from Model Lake :      110.5  hours   (4.606 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.64  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    20.27  percent
    Total to Air:               77.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.85            21.4         1000       
   Water     35.6            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 219 hr

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