NEOPENTYL METHYL KETONE C7H14O structure

Flashcard maker : Roman Peck

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.8±0.1 g/cm3
Boiling Point 128.1±8.0 °C at 760 mmHg
Flash Point 18.9±0.0 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 141.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -64 °C Jean-Claude Bradley Open Melting Point Dataset 19418
    • Experimental Boiling Point:

      125-130 °C SynQuest 2117-1-02
    • Experimental Flash Point:

      19 °C SynQuest 2117-1-02
    • Experimental Gravity:

      0.809 g/mL SynQuest 2117-1-02
  • Miscellaneous
    • Safety:

      Highly Flammable SynQuest 2117-1-02
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 57) NIST Spectra mainlib_1757, replib_234853
      750 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 590501; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      765 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 590501; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 128.1±8.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 18.9±0.0 °C
Index of Refraction: 1.403
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.24
ACD/KOC (pH 5.5): 244.63
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.24
ACD/KOC (pH 7.4): 244.63
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 141.3±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -64 deg C
 BP (exp database): 126 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4368
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9205.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-004 atm-m3/mole
 Group Method: 1.90E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.022E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -2.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.821
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5161
 Biowin2 (Non-Linear Model) : 0.3124
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7122 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5073 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6088
 Biowin6 (MITI Non-Linear Model): 0.7249
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1823
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.81E+003 Pa (13.6 mm Hg)
 Log Koa (Koawin est ): 3.821
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-009 
 Octanol/air (Koa) model: 1.63E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-008 
 Mackay model : 1.32E-007 
 Octanol/air (Koa) model: 1.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4655 E-12 cm3/molecule-sec
 Half-Life = 7.299 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 87.585 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.58
 Log Koc: 1.192 

 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 = 0.546 (BCF = 3.516)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.383 hours
 Half-Life from Model Lake : 137.4 hours (5.726 days)

 Removal In Wastewater Treatment:
 Total removal: 10.31 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 8.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.2 175 1000 
 Water 38.8 900 1000 
 Soil 47.9 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 369 hr




 

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