Isobutyl nitrate C4H9NO3 structure – Flashcards

Flashcard maker : Sienna Rogers

C4H9NO3 structure
Molecular Formula C4H9NO3
Average mass 119.119 Da
Density 1.0±0.1 g/cm3
Boiling Point 124.3±8.0 °C at 760 mmHg
Flash Point 40.9±20.4 °C
Molar Refractivity 28.3±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 114.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      812 (estimated with error: 89) NIST Spectra mainlib_2130
    • Retention Index (Normal Alkane):

      739 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; Start time: 3 min; CAS no: 543293; Active phase: DB-1; Data type: Normal alkane RI; Authors: Schneider, M.; Ballschniter, K., Separation of Diastereomeric and Enentiomeric Alkyl Nitrates – Systematic Approach to Chiral Discrimination on Cyclodextrin LIPODEX-D, Chem. Eur. J., 2(5), 1996, 539-544.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 124.3±8.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 40.9±20.4 °C
Index of Refraction: 1.411
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.44
ACD/KOC (pH 5.5): 352.92
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.44
ACD/KOC (pH 7.4): 352.92
Polar Surface Area: 55 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 114.1±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) = 2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 120.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1457
 log Kow used: 2.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2150.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.64E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.635E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (KowWin est)
 Log Kaw used: -1.722 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.882
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6908
 Biowin2 (Non-Linear Model) : 0.7887
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9359 (weeks )
 Biowin4 (Primary Survey Model) : 3.6759 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3573
 Biowin6 (MITI Non-Linear Model): 0.3671
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5371
 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): 1.89E+003 Pa (14.2 mm Hg)
 Log Koa (Koawin est ): 3.882
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-009 
 Octanol/air (Koa) model: 1.87E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-008 
 Mackay model : 1.27E-007 
 Octanol/air (Koa) model: 1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1285 E-12 cm3/molecule-sec
 Half-Life = 9.478 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 113.735 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 0.960 (BCF = 9.124)
 log Kow used: 2.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.000464 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.491 hours
 Half-Life from Model Lake : 118.7 hours (4.945 days)

 Removal In Wastewater Treatment:
 Total removal: 19.09 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 16.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 17.2 227 1000 
 Water 28.7 360 1000 
 Soil 54 720 1000 
 Sediment 0.122 3.24e+003 0 
 Persistence Time: 278 hr




 

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