ChemSpider 2D Image | 1-(4-Nitro-1H-imidazol-1-yl)-3-(1-oxido-1-piperidinyl)-2-propanol | C11H18N4O4

1-(4-Nitro-1H-imidazol-1-yl)-3-(1-oxido-1-piperidinyl)-2-propanol

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID113156

More details:






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

1-(4-Nitro-1H-imidazol-1-yl)-3-(1-oxido-1-piperidinyl)-2-propanol [ACD/IUPAC Name]
1-(4-Nitro-1H-imidazol-1-yl)-3-(1-oxido-1-piperidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(4-Nitro-1H-imidazol-1-yl)-3-(1-oxydo-1-pipéridinyl)-2-propanol [French] [ACD/IUPAC Name]
1-Piperidineethanol, α-[(4-nitro-1H-imidazol-1-yl)methyl]-, 1-oxide [ACD/Index Name]
1-(4-nitro-1h-imidazol-1-yl)-3-(1-oxidopiperidin-1-yl)propan-2-ol
2-NITRO-A-PIPERIDIN-1-YLMETHYL-1-IMIDAZOLE ETHANOL N-OXIDE
2-Nitro-α-piperidinomethyl-1-imidazole ethanol N-oxide
77273-77-9 [RN]
81728-58-7 [RN]
Ro 31-0313
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.85
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-017  (Modified Grain method)
    Subcooled liquid VP: 5.48E-015 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: -2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.63  (KowWin est)
  Log Kaw used:  -22.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4721
   Biowin2 (Non-Linear Model)     :   0.0967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5877
 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):  7.31E-013 Pa (5.48E-015 mm Hg)
  Log Koa (Koawin est  ): 19.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+006 
       Octanol/air (Koa) model:  1.29E+007 
   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 =  52.3519 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 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    :  81.6
      Log Koc:  1.912 

 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: -2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.847E+020  hours   (3.686E+019 days)
    Half-Life from Model Lake : 9.652E+021  hours   (4.022E+020 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       4.71e-009       4.9          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement