ChemSpider 2D Image | 3-Methyl-2-butanyl nitrate | C5H11NO3

3-Methyl-2-butanyl nitrate

  • Molecular FormulaC5H11NO3
  • Average mass133.146 Da
  • Monoisotopic mass133.073898 Da
  • ChemSpider ID77748

More details:

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

2-Butanol, 3-methyl-, nitrate [ACD/Index Name]
3-Methyl-2-butanyl nitrate [ACD/IUPAC Name]
3-Methyl-2-butanylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-méthyl-2-butanyle [French] [ACD/IUPAC Name]
123041-25-8 [RN]
3-methyl-2-butyl nitrate
MFCD21608703

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

Density: 1.0±0.1 g/cm3
Boiling Point: 138.3±8.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 41.3±20.4 °C
Index of Refraction: 1.416
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.86
ACD/KOC (pH 5.5): 469.14
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.86
ACD/KOC (pH 7.4): 469.14
Polar Surface Area: 55 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 131.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  566.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1169.7 mg/L

 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
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -1.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.169
      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)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2657
 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):  1.25E+003 Pa (9.37 mm Hg)
  Log Koa (Koawin est  ): 4.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-009 
       Octanol/air (Koa) model:  3.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.67E-008 
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  2.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2052 E-12 cm3/molecule-sec
      Half-Life =     8.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.282 (BCF = 19.13)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000616 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.274  hours
    Half-Life from Model Lake :      121.6  hours   (5.065 days)

 Removal In Wastewater Treatment:
    Total removal:              23.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:               20.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.6            141          1000       
   Water     23.7            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 315 hr

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