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Search term: HGNHBHXFYUYUIA-UHFFFAOYAG
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Inherent Properties, Identifiers and References
ChemSpider ID: 144923
Empirical Formula: C12H17N2O3
Molecular Weight: 237.275
Nominal Mass: 237 Da
Average Mass: 237.275 Da
Monoisotopic Mass: 237.123917 Da
Systematic Name:
SMILES: CC1(CC(C(N1[O])(C)C)N2C(=O)C=CC2=O)C
InChI: InChI=1/C12H17N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)​16/h5-6,8H,7H2,1-4H3
InChIKey: HGNHBHXFYUYUIA-UHFFFAOYAG
Std. InChI: InChI=1S/C12H17N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13​)16/h5-6,8H,7H2,1-4H3
Std. InChIKey: HGNHBHXFYUYUIA-UHFFFAOYSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,2',5,5'​-Tetramet​hyl-3-mal​eimidopyr​rolidinyl​-N-oxyl

3-(Maleim​idomethyl​)-2,2,5,5​-tetramet​hyl-1-pyr​rolidinyl​oxy

3-(Maleim​idomethyl​)-2,2,5,5​-tetramet​hyl-1-pyr​rolidinyl​oxyl

3-Maleimi​do-1-oxyl​-2,2,5,5-​tetrameth​ylpyrroli​dine

3-Maleimi​do-2,2,5,​5-tetrame​thyl-1-py​rrolidiny​loxy, fre​e radical

3-Maleimi​doproxyl

3-Maleimi​do-PROXYL

5389-27-5 [RN]

5-MSL

MAL-3

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: # of Rule of 5 Violations:
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: #H bond donors:
#Freely Rotating Bonds: Polar Surface Area: Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  5789
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4353e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.929E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2662
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3783
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 12.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5310 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.946E+010  hours   (2.477E+009 days)
    Half-Life from Model Lake : 6.487E+011  hours   (2.703E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000281        2.73         1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr