ChemSpider 2D Image | 3-Hydroxy-2-butanyl nitrate | C4H9NO4

3-Hydroxy-2-butanyl nitrate

  • Molecular FormulaC4H9NO4
  • Average mass135.119 Da
  • Monoisotopic mass135.053162 Da
  • ChemSpider ID77798

More details:

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

2,3-Butanediol, mononitrate [ACD/Index Name]
3-Hydroxy-2-butanyl nitrate [ACD/IUPAC Name]
3-Hydroxy-2-butanylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-hydroxy-2-butanyle [French] [ACD/IUPAC Name]
147794-10-3 [RN]
2,3-BUTANEDIOL,2-NITRATE
3-nitroxy-2-butanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 131.1±13.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.0±6.0 kJ/mol
Flash Point: 33.1±19.8 °C
Index of Refraction: 1.445
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.67
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 84.67
Polar Surface Area: 75 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 112.0±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.603e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.90E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -5.393  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8419
   Biowin2 (Non-Linear Model)     :   0.9009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.3701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4780
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 6.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  2.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1479 E-12 cm3/molecule-sec
      Half-Life =     4.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232
      Log Koc:  0.509 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       6876  hours   (286.5 days)
    Half-Life from Model Lake :  7.51E+004  hours   (3129 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            120          1000       
   Water     39.1            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 505 hr

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