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ChemSpider 2D Image | (3-Carbamoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl | C9H15N2O2

(3-Carbamoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl

  • Molecular FormulaC9H15N2O2
  • Average mass183.228 Da
  • Monoisotopic mass183.113358 Da
  • ChemSpider ID515287

More details:

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

(3-Carbamoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl [ACD/IUPAC Name]
(3-Carbamoyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl [German] [ACD/IUPAC Name]
(3-Carbamoyl-2,2,5,5-tétraméthyl-2,5-dihydro-1H-pyrrol-1-yl)oxydanyl [French] [ACD/IUPAC Name]
1H-Pyrrol-1-yloxy, 3-(aminocarbonyl)-2,5-dihydro-2,2,5,5-tetramethyl- [ACD/Index Name]
1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
2,2,5,5-Tetramethyl-1-oxypyrroline-3-carboxamide
2,2,5,5-Tetramethyl-1-pyrrolidinyloxy-3-
2,2,5,5-Tetramethyl-3-carbamido-3-pyrroline-1-oxyl
2,2,5,5-Tetramethyl-3-carbamidopyrroline 1-oxyl
2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

155683_ALDRICH [DBID]
NSC 152271 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  7476
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -12.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5021
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.2683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7921
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0841 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 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): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390
      Log Koc:  2.591 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+011  hours   (4.898E+009 days)
    Half-Life from Model Lake : 1.282E+012  hours   (5.344E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.86e-007       2.55         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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