ChemSpider 2D Image | n-Pentyl nitrite | C5H11NO2

n-Pentyl nitrite

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID9632

More details:






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

n-Pentyl nitrite [Wiki]
Amyl nitrit [German]
Amyl Nitrite [JP15] [USAN] [USP] [Wiki]
Amyl nitrite (VAN)
Nitrite de pentyle [French] [ACD/IUPAC Name]
Nitrous acid, pentyl ester [ACD/Index Name]
Pentyl nitrite [ACD/IUPAC Name]
Pentylnitrit [German] [ACD/IUPAC Name]
亚硝酸异戊酯 [Chinese]
110-46-3 [RN]
More...

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

AI3-25184 [DBID]
BRN 1701241 [DBID]
CCRIS 763 [DBID]
  • 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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