n-Pentyl nitrite C5H11NO2 structure

C5H11NO2 structure
Molecular Formula C5H11NO2
Average mass 117.146 Da
Density 1.0±0.1 g/cm3
Boiling Point 105.1±3.0 °C at 760 mmHg
Flash Point 8.9±11.5 °C
Molar Refractivity 30.7±0.5 cm3
Polarizability 12.2±0.5 10-24cm3
Surface Tension 31.3±7.0 dyne/cm
Molar Volume 120.3±7.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      708 (estimated with error: 89) NIST Spectra mainlib_134040, replib_230701
    • Retention Index (Normal Alkane):

      695 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 463047; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 463047; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
      680 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 463047; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) 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: 105.1±3.0 °C at 760 mmHg
Vapour Pressure: 34.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 8.9±11.5 °C
Index of Refraction: 1.424
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.81
ACD/KOC (pH 5.5): 441.72
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.81
ACD/KOC (pH 7.4): 441.72
Polar Surface Area: 39 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 31.3±7.0 dyne/cm
Molar Volume: 120.3±7.0 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) = 2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 30.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 104.5 deg C
 VP (exp database): 3.97E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 381.4
 log Kow used: 2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 184.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.249E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (KowWin est)
 Log Kaw used: -2.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.929
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8002
 Biowin2 (Non-Linear Model) : 0.9604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2386 (weeks )
 Biowin4 (Primary Survey Model) : 3.9478 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5617
 Biowin6 (MITI Non-Linear Model): 0.7071
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5427
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 529 Pa (3.97 mm Hg)
 Log Koa (Koawin est ): 4.929
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.67E-009 
 Octanol/air (Koa) model: 2.08E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.05E-007 
 Mackay model : 4.53E-007 
 Octanol/air (Koa) model: 1.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4790 E-12 cm3/molecule-sec
 Half-Life = 2.388 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.656 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.29E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 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 = 1.491 (BCF = 31)
 log Kow used: 2.85 (estimated)

 Volatilization from Water:
 Henry LC: 0.000204 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.211 hours
 Half-Life from Model Lake : 136.7 hours (5.696 days)

 Removal In Wastewater Treatment:
 Total removal: 13.04 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.24 percent
 Total to Air: 8.69 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.13 57.3 1000 
 Water 21.1 360 1000 
 Soil 73.5 720 1000 
 Sediment 0.268 3.24e+003 0 
 Persistence Time: 407 hr




 

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