Found 1 result

Search term: InChI=1S/C5H11NO3/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 3-Pentanyl nitrate | C5H11NO3

3-Pentanyl nitrate

  • Molecular FormulaC5H11NO3
  • Average mass133.146 Da
  • Monoisotopic mass133.073898 Da
  • ChemSpider ID83425

More details:

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

3-Pentanol, nitrate [ACD/Index Name]
3-Pentanyl nitrate [ACD/IUPAC Name]
3-Pentanylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-pentanyle [French] [ACD/IUPAC Name]
pentan-3-yl nitrate
1-ethylpropyl nitrate
3-PENTYL NITRATE
75347-04-5 [RN]
82944-59-0 [RN]
MFCD28014267
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 147.6±8.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 48.9±20.4 °C
Index of Refraction: 1.418
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.21
ACD/KOC (pH 5.5): 638.28
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.21
ACD/KOC (pH 7.4): 638.28
Polar Surface Area: 55 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 130.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  140 deg C
    VP  (exp database):  5.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  490.1
       log Kow used: 2.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  470 mg/L (25 deg C)
        Exper. Ref:  HAUFF,K ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  697.93 mg/L
    Wat Sol (Exper. database match) =  470.00
       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: 2.74E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -0.951  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.7536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.3728
 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):  720 Pa (5.4 mm Hg)
  Log Koa (Koawin est  ): 3.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  9.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-007 
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  7.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1856 E-12 cm3/molecule-sec
      Half-Life =     9.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.338 (BCF = 21.79)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00274 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.424  hours
    Half-Life from Model Lake :      112.3  hours   (4.679 days)

 Removal In Wastewater Treatment:
    Total removal:              53.42  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:               51.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25              229          1000       
   Water     29.8            360          1000       
   Soil      44.9            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 219 hr

Click to predict properties on the Chemicalize site


Advertisement