ChemSpider 2D Image | Propyl nitrate | C3H7NO3

Propyl nitrate

  • Molecular FormulaC3H7NO3
  • Average mass105.093 Da
  • Monoisotopic mass105.042595 Da
  • ChemSpider ID11804

More details:



Featured data source



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

210-985-0 [EINECS]
627-13-4 [RN]
Nitrate de propyle [French] [ACD/IUPAC Name]
Nitric acid, propyl ester [ACD/Index Name]
n-Propyl nitrate
Propyl nitrate [ACD/IUPAC Name]
Propylnitrat [German] [ACD/IUPAC Name]
[627-13-4]
1-nitrooxy-propane
1-PROPYLNITRATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

983R6RCP6F [DBID]
BRN 1701406 [DBID]
HSDB 7198 [DBID]
UN1865 [DBID]
UNII:983R6RCP6F [DBID]
UNII-983R6RCP6F [DBID]
ZINC02031640 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 111.6±3.0 °C at 760 mmHg
Vapour Pressure: 26.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 42.2±19.0 °C
Index of Refraction: 1.403
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 235.93
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.49
ACD/KOC (pH 7.4): 235.93
Polar Surface Area: 55 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 97.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  110 deg C
    VP  (exp database):  2.35E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3697
       log Kow used: 1.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3290 mg/L (25 deg C)
        Exper. Ref:  HAUFF,K ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3898.1 mg/L
    Wat Sol (Exper. database match) =  3290.00
       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 :   3.50E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.27E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.089E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -1.285  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9669  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4987
   Biowin6 (MITI Non-Linear Model):   0.5915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  3.13E+003 Pa (23.5 mm Hg)
  Log Koa (Koawin est  ): 3.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-010 
       Octanol/air (Koa) model:  2.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-008 
       Mackay model           :  7.66E-008 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7600 E-12 cm3/molecule-sec
      Half-Life =    14.073 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.639 (BCF = 4.352)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00127 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.519  hours
    Half-Life from Model Lake :      102.5  hours   (4.272 days)

 Removal In Wastewater Treatment:
    Total removal:              35.59  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               34.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.2            352          1000       
   Water     39.3            360          1000       
   Soil      25.4            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 178 hr




                    

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