4,4-dimethyl-2-neopentyl-1-pentene C12H24 structure – Flashcards

Flashcard maker : Marvel Brown

Molecular Formula C12H24
Average mass 168.319 Da
Density 0.8±0.1 g/cm3
Boiling Point 190.9±7.0 °C at 760 mmHg
Flash Point 56.7±8.1 °C
Molar Refractivity 57.1±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 22.9±3.0 dyne/cm
Molar Volume 221.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      190.9 °C Matrix Scientific 007580
    • Experimental Gravity:

      0.759 g/l Matrix Scientific 007580
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 007580
  • Gas Chromatography
    • Retention Index (Kovats):

      1012 (estimated with error: 39) NIST Spectra mainlib_113583

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

Density: 0.8±0.1 g/cm3
Boiling Point: 190.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.8 kJ/mol
Flash Point: 56.7±8.1 °C
Index of Refraction: 1.429
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6567.60
ACD/KOC (pH 5.5): 18797.12
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6567.60
ACD/KOC (pH 7.4): 18797.12
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 221.6±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) = 5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.74 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1562
 log Kow used: 5.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.41984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.32E+000 atm-m3/mole
 Group Method: 7.73E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.303E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.93 (KowWin est)
 Log Kaw used: 1.977 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.953
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2996
 Biowin2 (Non-Linear Model) : 0.0558
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2980 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4603
 Biowin6 (MITI Non-Linear Model): 0.3768
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4049
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3770
 BioHC Half-Life (days) : 23.8249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 457 Pa (3.43 mm Hg)
 Log Koa (Koawin est ): 3.953
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-009 
 Octanol/air (Koa) model: 2.2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.37E-007 
 Mackay model : 5.25E-007 
 Octanol/air (Koa) model: 1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.7013 E-12 cm3/molecule-sec
 Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.346 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 3.81E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2167
 Log Koc: 3.336 

 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 = 3.868 (BCF = 7376)
 log Kow used: 5.93 (estimated)

 Volatilization from Water:
 Henry LC: 2.32 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.324 hours
 Half-Life from Model Lake : 123.2 hours (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.83 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 58.85 percent
 Total to Air: 40.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.301 3.89 1000 
 Water 5.71 900 1000 
 Soil 18 1.8e+003 1000 
 Sediment 76 8.1e+003 0 
 Persistence Time: 1.22e+003 hr




 

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