ChemSpider 2D Image | Butyl nitrite | C4H9NO2

Butyl nitrite

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID10530

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

1-Butyl nitrite
Butyl ester of nitrous acid
Butyl nitrite [ACD/IUPAC Name] [Wiki]
Butylnitrit [German] [ACD/IUPAC Name]
n-BUTYL NITRITE
Nitrite de butyle [French] [ACD/IUPAC Name]
Nitrous acid, butyl ester [ACD/Index Name]
Nitrous acid, n-butyl ester
1-butylnitrite
208-862-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

226637_ALDRICH [DBID]
AI3-15310 [DBID]
BRN 1701036 [DBID]
CCRIS 838 [DBID]
NCI-C56553 [DBID]
NSC 8426 [DBID]
NSC8426 [DBID]
ZINC04262304 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      609 (estimated with error: 89) NIST Spectra mainlib_247736, replib_1248, replib_379759
    • Retention Index (Normal Alkane):

      590 (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: 544161; 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
      617 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 544161; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      575 (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: 544161; 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
      608 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 544161; 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: 78.8±3.0 °C at 760 mmHg
Vapour Pressure: 101.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -13.3±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 26.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.27
ACD/KOC (pH 5.5): 184.38
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.27
ACD/KOC (pH 7.4): 184.38
Polar Surface Area: 39 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 31.2±7.0 dyne/cm
Molar Volume: 104.1±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  94.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  78 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1116
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.47 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]:  1.151E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8069
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2696  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5540
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  1.23E+004 Pa (91.9 mm Hg)
  Log Koa (Koawin est  ): 4.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-010 
       Octanol/air (Koa) model:  8.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.84E-009 
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  7.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0659 E-12 cm3/molecule-sec
      Half-Life =     3.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.113 (BCF = 12.98)
       log Kow used: 2.35 (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:               9.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                6.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.73            94.4         1000       
   Water     26.3            208          1000       
   Soil      63.9            416          1000       
   Sediment  0.126           1.87e+003    0          
     Persistence Time: 257 hr




                    

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