ChemSpider 2D Image | 1,5-Dinitropentane | C5H10N2O4

1,5-Dinitropentane

  • Molecular FormulaC5H10N2O4
  • Average mass162.144 Da
  • Monoisotopic mass162.064056 Da
  • ChemSpider ID213745

More details:

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

1,5-Dinitropentan [German] [ACD/IUPAC Name]
1,5-Dinitropentane [ACD/IUPAC Name]
1,5-Dinitropentane [French] [ACD/IUPAC Name]
Pentane, 1,5-dinitro- [ACD/Index Name]
6848-84-6 [RN]
79868-48-7 [RN]

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

NSC55332 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 277.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 132.1±15.4 °C
Index of Refraction: 1.458
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 57.88
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 50.80
Polar Surface Area: 92 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 136.6±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  7.372e+004
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -14.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.6664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.5543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5283
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  44.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8010 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.9
      Log Koc:  2.593 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+013  hours   (7.508E+011 days)
    Half-Life from Model Lake : 1.966E+014  hours   (8.191E+012 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       4.78e-008       18.6         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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