ChemSpider 2D Image | tert-Pentyl nitrite | C5H11NO2

tert-Pentyl nitrite

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID212868

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-2-butanyl nitrite [ACD/IUPAC Name]
2-Methyl-2-butanylnitrit [German] [ACD/IUPAC Name]
Nitrite de 2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
Nitrous acid, 1,1-dimethylpropyl ester [ACD/Index Name]
tert-Pentyl nitrite
2-methyl-2-butyl nitrite
5156-41-2 [RN]
5460-77-5 [RN]
MFCD21607659
nitrous acid t-pentyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC53354 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      621 (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: 5156412; 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
      815 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; CAS no: 5156412; Active phase: Carbowax 6M; Carrier gas: Nitrogen; Substrate: Chromaton N AW (0.25-0.315 mm); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.S., Group Chromato Mass Spectrometric Identification of Alkylnitrites, Zh. Anal. Khim. (Rus), 39(10), 1984, 1864-1868, In original 1864-1868.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 92.6±9.0 °C at 760 mmHg
Vapour Pressure: 58.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: -2.5±13.2 °C
Index of Refraction: 1.412
Molar Refractivity: 30.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.91
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.91
Polar Surface Area: 39 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 27.7±7.0 dyne/cm
Molar Volume: 123.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  81.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  474.6
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.45 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]:  2.637E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.4066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4819
   Biowin6 (MITI Non-Linear Model):   0.5076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.05E+004 Pa (78.5 mm Hg)
  Log Koa (Koawin est  ): 4.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-010 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-008 
       Mackay model           :  2.29E-008 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7807 E-12 cm3/molecule-sec
      Half-Life =     6.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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 = 1.406 (BCF = 25.46)
       log Kow used: 2.73 (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:              12.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                8.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.11            144          1000       
   Water     17.3            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 735 hr

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