ChemSpider 2D Image | Amyl nitrate | C5H11NO3

Amyl nitrate

  • Molecular FormulaC5H11NO3
  • Average mass133.146 Da
  • Monoisotopic mass133.073898 Da
  • ChemSpider ID55191

More details:






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

1-PENTYL NITRATE
213-684-2 [EINECS]
Amyl nitrate [Wiki]
Nitrate d'amyle [French]
Nitrate de pentyle [French] [ACD/IUPAC Name]
Nitric acid, pentyl ester [ACD/Index Name]
Pentyl nitrate [ACD/IUPAC Name]
Pentylnitrat [German] [ACD/IUPAC Name]
1002-16-0 [RN]
3-01-00-01605 [Beilstein]
More...

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

AI3-15292 [DBID]
BRN 1702825 [DBID]
UN1112 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      976 (estimated with error: 89) NIST Spectra mainlib_3127, replib_231232
    • Retention Index (Normal Alkane):

      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 1002160; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      901 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 1002160; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 1002160; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      903 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; Start time: 3 min; CAS no: 1002160; Active phase: DB-1; Data type: Normal alkane RI; Authors: Schneider, M.; Ballschniter, K., Separation of Diastereomeric and Enentiomeric Alkyl Nitrates - Systematic Approach to Chiral Discrimination on Cyclodextrin LIPODEX-D, Chem. Eur. J., 2(5), 1996, 539-544.) 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: 157.5±3.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 56.8±19.0 °C
Index of Refraction: 1.420
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.74
ACD/KOC (pH 5.5): 1011.37
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.74
ACD/KOC (pH 7.4): 1011.37
Polar Surface Area: 55 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 130.2±3.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  157 deg C
    VP  (exp database):  5.07E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  424.2
       log Kow used: 2.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  360 mg/L (25 deg C)
        Exper. Ref:  HAUFF,K ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.45 mg/L
    Wat Sol (Exper. database match) =  360.00
       Exper. Ref:  HAUFF,K ET AL. (1998)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.66E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -1.168  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5141
   Biowin6 (MITI Non-Linear Model):   0.6033
 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):  676 Pa (5.07 mm Hg)
  Log Koa (Koawin est  ): 3.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-009 
       Octanol/air (Koa) model:  1.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-007 
       Mackay model           :  3.55E-007 
       Octanol/air (Koa) model:  1.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3649 E-12 cm3/molecule-sec
      Half-Life =     3.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.395 (BCF = 24.83)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00166 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.584  hours
    Half-Life from Model Lake :        114  hours   (4.752 days)

 Removal In Wastewater Treatment:
    Total removal:              42.16  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:               39.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.2            81.7         1000       
   Water     26.6            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.268           3.24e+003    0          
     Persistence Time: 252 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form