ChemSpider 2D Image | (1E)-N-Hydroxy-2,2-dinitrocyclopentanimine | C5H7N3O5

(1E)-N-Hydroxy-2,2-dinitrocyclopentanimine

  • Molecular FormulaC5H7N3O5
  • Average mass189.126 Da
  • Monoisotopic mass189.038574 Da
  • ChemSpider ID8901640

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Hydroxy-2,2-dinitrocyclopentanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2,2-dinitrocyclopentanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2,2-dinitrocyclopentanimine [French] [ACD/IUPAC Name]
Cyclopentanone, 2,2-dinitro-, oxime, (1E)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 215.5±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 38.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.24
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 67.96
Polar Surface Area: 124 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 99.1±7.0 dyne/cm
Molar Volume: 102.6±7.0 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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-013  (Modified Grain method)
    Subcooled liquid VP: 8.25E-011 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):  1e+006
       log Kow used: -2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2913.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -19.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4731
   Biowin2 (Non-Linear Model)     :   0.1955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.1680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2959
 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):  1.1E-008 Pa (8.25E-011 mm Hg)
  Log Koa (Koawin est  ): 17.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  273 
       Octanol/air (Koa) model:  2.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0416 E-12 cm3/molecule-sec
      Half-Life =     5.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.4
      Log Koc:  2.388 

 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: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.339E+017  hours   (3.058E+016 days)
    Half-Life from Model Lake : 8.007E+018  hours   (3.336E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.3e-010        126          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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