ChemSpider 2D Image | Propyl nitrite | C3H7NO2

Propyl nitrite

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID10514

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

n-Propyl nitrite
Nitrite de propyle [French] [ACD/IUPAC Name]
Nitrous acid, propyl ester [ACD/Index Name]
N-PROPYLNITRITE
Propyl nitrite [ACD/IUPAC Name]
Propylnitrit [German] [ACD/IUPAC Name]
208-848-5 [EINECS]
4-01-00-01424 [Beilstein]
4-01-00-01424 (Beilstein Handbook Reference) [Beilstein]
543-67-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1699926 [DBID]
CCRIS 1254 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      509 (estimated with error: 89) NIST Spectra mainlib_212809
    • Retention Index (Normal Alkane):

      486 (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: 543679; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 47.0±0.0 °C at 760 mmHg
Vapour Pressure: 341.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: -25.4±11.5 °C
Index of Refraction: 1.404
Molar Refractivity: 21.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.30
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.30
Polar Surface Area: 39 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 31.0±7.0 dyne/cm
Molar Volume: 87.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  317  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  48 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3203
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7051
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5463
   Biowin6 (MITI Non-Linear Model):   0.6968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  4.19E+004 Pa (314 mm Hg)
  Log Koa (Koawin est  ): 4.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-011 
       Octanol/air (Koa) model:  3.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.59E-009 
       Mackay model           :  5.73E-009 
       Octanol/air (Koa) model:  3.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6529 E-12 cm3/molecule-sec
      Half-Life =     6.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.16E-009 (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 = 0.735 (BCF = 5.434)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.769  hours
    Half-Life from Model Lake :      142.1  hours   (5.92 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                5.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            214          1000       
   Water     31.2            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0959          3.24e+003    0          
     Persistence Time: 339 hr




                    

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