ChemSpider 2D Image | sec-Butyl nitrite | C4H9NO2

sec-Butyl nitrite

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID12956

More details:

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

(SEC-BUTYL)NITRITE
1-Methylpropyl nitrite
924-43-6 [RN]
Nitrite de sec-butyle [French] [ACD/IUPAC Name]
Nitrous acid, 1-methylpropyl ester [ACD/Index Name]
sec-Butyl nitrite [ACD/IUPAC Name]
sec-Butylnitrit [German] [ACD/IUPAC Name]
213-104-8 [EINECS]
2-butylnitrite
4-01-00-01573 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1720638 [DBID]
CCRIS 839 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      544 (estimated with error: 89) NIST Spectra mainlib_212802

    • Retention Index (Normal Alkane):

      542 (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: 924436; 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
      730 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; CAS no: 924436; 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: 1.0±0.1 g/cm3
Boiling Point: 70.5±9.0 °C at 760 mmHg
Vapour Pressure: 140.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±3.0 kJ/mol
Flash Point: -14.7±13.2 °C
Index of Refraction: 1.416
Molar Refractivity: 25.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.70
ACD/KOC (pH 5.5): 163.72
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.70
ACD/KOC (pH 7.4): 163.72
Polar Surface Area: 39 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 28.5±7.0 dyne/cm
Molar Volume: 103.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  140  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  68.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1289
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  935.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.4793
 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):  1.83E+004 Pa (137 mm Hg)
  Log Koa (Koawin est  ): 4.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-010 
       Octanol/air (Koa) model:  7.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-009 
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  5.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0429 E-12 cm3/molecule-sec
      Half-Life =     5.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.922  hours
    Half-Life from Model Lake :      138.8  hours   (5.785 days)

 Removal In Wastewater Treatment:
    Total removal:               9.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                7.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.55            126          1000       
   Water     25.9            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 368 hr

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