ChemSpider 2D Image | propatylnitrate | C6H11N3O9

propatylnitrate

  • Molecular FormulaC6H11N3O9
  • Average mass269.166 Da
  • Monoisotopic mass269.049530 Da
  • ChemSpider ID59642

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

1,1,1-Tris(nitratomethyl)propane
1,3-Propanediol, 2-ethyl-2-((nitrooxy)methyl)-, dinitrate (ester)
1,3-Propanediol, 2-ethyl-2-[(nitrooxy)methyl]-, dinitrate (ester) [ACD/Index Name]
1236
1-Hydroxy-2,2-bis(hydroxymethyl)butane Trinitrate
2,2-Bis(hydroxymethyl)-1-butanol Trinitrate
2,2-Bis[(nitrooxy)methyl]butyl nitrate [ACD/IUPAC Name]
2,2-bis[(nitrooxy)methyl]butyl nitrate (non-preferred name)
2,2-Bis[(nitrooxy)methyl]butylnitrat [German] [ACD/IUPAC Name]
220-866-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Win 9317 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 356.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 159.0±28.5 °C
Index of Refraction: 1.486
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.91
ACD/KOC (pH 5.5): 1598.53
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.91
ACD/KOC (pH 7.4): 1598.53
Polar Surface Area: 165 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 185.0±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000386  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    Subcooled liquid VP: 0.000677 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.06
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4355
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5262
 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):  0.0903 Pa (0.000677 mm Hg)
  Log Koa (Koawin est  ): 9.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  0.000902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.0673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5340 E-12 cm3/molecule-sec
      Half-Life =     4.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 1.570 (BCF = 37.17)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+005  hours   (6749 days)
    Half-Life from Model Lake : 1.767E+006  hours   (7.364E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0443          101          1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.269           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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