ChemSpider 2D Image | 4-Nitromorpholine | C4H8N2O3

4-Nitromorpholine

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID18957

More details:






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

4-Nitromorpholin [German] [ACD/IUPAC Name]
4-Nitromorpholine [ACD/IUPAC Name]
4-Nitromorpholine [French] [ACD/IUPAC Name]
Morpholine, 4-nitro- [ACD/Index Name]
4164-32-3 [RN]
Morpholine,4-nitro-(6CI,7CI,8CI,9CI)
N-nitromorpholine

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

BRN 0120526 [DBID]
NCIOpen2_001820 [DBID]
NSC 96442 [DBID]
NSC96442 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 310.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 141.8±24.8 °C
Index of Refraction: 1.506
Molar Refractivity: 30.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.29
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.29
Polar Surface Area: 58 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 101.6±5.0 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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.214  (Modified Grain method)
    Subcooled liquid VP: 0.256 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):  5.351e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+004 mg/L (10 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  40000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3373
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.3895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  34.1 Pa (0.256 mm Hg)
  Log Koa (Koawin est  ): 5.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-008 
       Octanol/air (Koa) model:  3.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-006 
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1190 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.86
      Log Koc:  0.768 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+004  hours   (1280 days)
    Half-Life from Model Lake : 3.353E+005  hours   (1.397E+004 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       0.245           3.37         1000       
   Water     43.6            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 427 hr




                    

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