ChemSpider 2D Image | Pimonidazole | C11H18N4O3

Pimonidazole

  • Molecular FormulaC11H18N4O3
  • Average mass254.286 Da
  • Monoisotopic mass254.137894 Da
  • ChemSpider ID46214

More details:

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

(±)-a-[(2-nitro-1H-imidazol-1-yl)methyl]-1-piperidineethanol
(±)-α-((2-Nitroimidazol-1-yl)methyl)-1-piperidineethanol
1-(2-Nitro-1H-imidazol-1-yl)-3-(1-piperidinyl)-2-propanol [ACD/IUPAC Name]
1-(2-Nitro-1H-imidazol-1-yl)-3-(1-piperidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Nitro-1H-imidazol-1-yl)-3-(1-pipéridinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(2-Nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-ol
1-Piperidineethanol, α-[(2-nitro-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
70132-50-2 [RN]
MFCD00867974
NSC 380540
More...

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

46JO4D76R2 [DBID]
6126 [DBID]
PD 126675 [DBID]
UNII:46JO4D76R2 [DBID]
778K1XD01I [DBID]
FOU08OV4SK [DBID]
NCI60_003602 [DBID]
NSC318502 [DBID]
NSC380540 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Hypoxia detection reagent Tocris Bioscience 6182
      Hypoxia detection reagent. Labels hypoxic tumor cells in vivo. Also labels hypoxic mesenchymal stem cells in mouse bone marrow. Tocris Bioscience 6182
      Labels and Stains Tocris Bioscience 6182
      Reagents Tocris Bioscience 6182

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 250.5±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.06
Polar Surface Area: 87 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 181.7±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) =  0.43
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  1.3e+004
       log Kow used: 1.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8747e+005 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 :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2249
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  5.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3519 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.21
      Log Koc:  1.742 

 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: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.977E+010  hours   (3.741E+009 days)
    Half-Life from Model Lake : 9.793E+011  hours   (4.081E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.92e-006       2.17         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement