ChemSpider 2D Image | pentaerythritol mononitrate | C5H11NO6

pentaerythritol mononitrate

  • Molecular FormulaC5H11NO6
  • Average mass181.144 Da
  • Monoisotopic mass181.058640 Da
  • ChemSpider ID133030

More details:

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

1,3-Propanediol, 2,2-bis(hydroxymethyl)-, 1-nitrate [ACD/Index Name]
1607-00-7 [RN]
3-Hydroxy-2,2-bis(hydroxymethyl)propyl nitrate [ACD/IUPAC Name]
3-Hydroxy-2,2-bis(hydroxymethyl)propylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-hydroxy-2,2-bis(hydroxyméthyl)propyle [French] [ACD/IUPAC Name]
pentaerythritol mononitrate
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrate
1,3-PROPANEDIOL,2,2-BIS(HYDROXYMETHYL)-,1-NITRATE
2-(hydroxymethyl)-2-[(nitrooxy)methyl]propane-1,3- diol
2-(HYDROXYMETHYL)-2-[(NITROOXY)METHYL]PROPANE-1,3-DIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

959217Q3I8 [DBID]
UNII:959217Q3I8 [DBID]
UNII-959217Q3I8 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 299.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 134.7±25.9 °C
Index of Refraction: 1.524
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.51
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.51
Polar Surface Area: 116 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 122.8±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-007  (Modified Grain method)
    Subcooled liquid VP: 4.19E-006 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):  1.144e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -8.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9536
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9219
   Biowin6 (MITI Non-Linear Model):   0.9188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0041
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  8.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.00661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8886 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+007  hours   (1.091E+006 days)
    Half-Life from Model Lake : 2.856E+008  hours   (1.19E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000855        19.9         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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