Diamantane C14H20 structure

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C14H20 structure
Molecular Formula C14H20
Average mass 188.309 Da
Density 1.1±0.1 g/cm3
Boiling Point 269.5±7.0 °C at 760 mmHg
Flash Point 98.1±11.7 °C
Molar Refractivity 56.8±0.3 cm3
Polarizability 22.5±0.5 10-24cm3
Surface Tension 40.7±3.0 dyne/cm
Molar Volume 172.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      245 °C TCI D2876
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      245 °C TCI
      245 °C TCI D2876
  • Gas Chromatography
    • Retention Index (Kovats):

      1164 (estimated with error: 174) NIST Spectra mainlib_215618

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 269.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 98.1±11.7 °C
Index of Refraction: 1.572
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2744.14
ACD/KOC (pH 5.5): 10064.85
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2744.14
ACD/KOC (pH 7.4): 10064.85
Polar Surface Area: 0 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 172.4±3.0 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) = 5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 239.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.05 (Modified Grain method)
 Subcooled liquid VP: 0.0717 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.3683
 log Kow used: 5.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0040128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.30E-002 atm-m3/mole
 Group Method: 2.34E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.364E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.38 (KowWin est)
 Log Kaw used: 0.580 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.800
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6579
 Biowin2 (Non-Linear Model) : 0.5829
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7830 (weeks )
 Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3995
 Biowin6 (MITI Non-Linear Model): 0.0883
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5776
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.9125
 BioHC Half-Life (days) : 817.5872

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.56 Pa (0.0717 mm Hg)
 Log Koa (Koawin est ): 4.800
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.14E-007 
 Octanol/air (Koa) model: 1.55E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.13E-005 
 Mackay model : 2.51E-005 
 Octanol/air (Koa) model: 1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.3589 E-12 cm3/molecule-sec
 Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.436 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.958E+004
 Log Koc: 4.292 

 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 = 3.445 (BCF = 2784)
 log Kow used: 5.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.093 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.409 hours
 Half-Life from Model Lake : 130.4 hours (5.435 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.07 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 58.74 percent
 Total to Air: 39.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.901 6.87 1000 
 Water 11.6 360 1000 
 Soil 58.4 720 1000 
 Sediment 29.1 3.24e+003 0 
 Persistence Time: 508 hr




 

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