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Search term: InChI=1S/C6H13NO3/c1-4-5(2)6(3)10-7(8)9/h5-6H,4H2,1-3H3 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 3-Methyl-2-pentanyl nitrate | C6H13NO3

3-Methyl-2-pentanyl nitrate

  • Molecular FormulaC6H13NO3
  • Average mass147.172 Da
  • Monoisotopic mass147.089539 Da
  • ChemSpider ID77747

More details:






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

2-Pentanol, 3-methyl-, nitrate [ACD/Index Name]
3-Methyl-2-pentanyl nitrate [ACD/IUPAC Name]
3-Methyl-2-pentanylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-méthyl-2-pentanyle [French] [ACD/IUPAC Name]
123024-70-4 [RN]
2-PENTANOL,3-METHYL-, 2-NITRATE
3-methyl-2-pentyl nitrate
MFCD21608238

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

Density: 1.0±0.1 g/cm3
Boiling Point: 161.1±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 49.3±20.4 °C
Index of Refraction: 1.423
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.52
ACD/KOC (pH 5.5): 847.65
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.52
ACD/KOC (pH 7.4): 847.65
Polar Surface Area: 55 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 147.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188.4
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6775
   Biowin2 (Non-Linear Model)     :   0.7148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.1923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2917
 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):  441 Pa (3.31 mm Hg)
  Log Koa (Koawin est  ): 4.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-009 
       Octanol/air (Koa) model:  8.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-007 
       Mackay model           :  5.44E-007 
       Octanol/air (Koa) model:  6.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4433 E-12 cm3/molecule-sec
      Half-Life =     4.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 1.660 (BCF = 45.7)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000818 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.106  hours
    Half-Life from Model Lake :      124.7  hours   (5.196 days)

 Removal In Wastewater Treatment:
    Total removal:              29.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.26  percent
    Total to Air:               24.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.2             85           1000       
   Water     19.4            360          1000       
   Soil      72              720          1000       
   Sediment  0.363           3.24e+003    0          
     Persistence Time: 363 hr




                    

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