ChemSpider 2D Image | Iso-Amyl nitrite | C5H11NO2

Iso-Amyl nitrite

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID7762

More details:



Featured data source



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

Iso-Amyl nitrite
110-46-3 [RN]
203-770-8 [EINECS]
3-Methylbutyl nitrite [ACD/IUPAC Name]
3-Methylbutylnitrit [German] [ACD/IUPAC Name]
5N0U5TUC9Z
Amyl Nitrite [JP15] [USAN] [USP] [Wiki]
Isoamyl Nitrite
Isoamylnitrite
isopentanol nitrite
More...

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

150495_SIAL [DBID]
59160_FLUKA [DBID]
AI3-11272 [DBID]
AI3-25183 [DBID]
BRN 0969510 [DBID]
BRN 1700761 [DBID]
C07457 [DBID]
CCRIS 1098 [DBID]
CCRIS 5832 [DBID]
D00517 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable. Air and light sensitive.Flammable. Forms explosive mixtures with air or oxygen. Incompatiblewith oxidizing agents, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/20/2022 Alfa Aesar L13909
      11/20/2022 12:00:00 AM Alfa Aesar L13909
      11-20/22 Alfa Aesar L13909
      16-24-46 Alfa Aesar L13909
      3 Alfa Aesar L13909
      Danger Alfa Aesar L13909
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L13909
      H225-H331-H302 Alfa Aesar L13909
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar L13909
      Safety glasses, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A nitrite ester having isopentyl as the alkyl group. ChEBI CHEBI:2691
  • Gas Chromatography
    • Retention Index (Kovats):

      644 (estimated with error: 89) NIST Spectra mainlib_291322, replib_153348, replib_379618, replib_247948, replib_233776
    • Retention Index (Normal Alkane):

      653 (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: 110463; 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
      684 (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: 110463; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 99.1±9.0 °C at 760 mmHg
Vapour Pressure: 44.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 30.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 257.92
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.42
ACD/KOC (pH 7.4): 257.92
Polar Surface Area: 39 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 28.9±7.0 dyne/cm
Molar Volume: 119.4±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  99.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  440.7
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.75 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]:  1.357E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4126
   Biowin6 (MITI Non-Linear Model):   0.4855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  4.92E+003 Pa (36.9 mm Hg)
  Log Koa (Koawin est  ): 4.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-010 
       Octanol/air (Koa) model:  1.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-008 
       Mackay model           :  4.88E-008 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4706 E-12 cm3/molecule-sec
      Half-Life =     2.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.8
      Log Koc:  2.628 

 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 = 1.435 (BCF = 27.22)
       log Kow used: 2.77 (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:              12.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.81  percent
    Total to Air:                8.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.3             57.4         1000       
   Water     21.6            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 399 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form