ChemSpider 2D Image | 2,5,5-trimethyl-1-pyrroline n-oxide | C7H13NO

2,5,5-trimethyl-1-pyrroline n-oxide

  • Molecular FormulaC7H13NO
  • Average mass127.184 Da
  • Monoisotopic mass127.099716 Da
  • ChemSpider ID85096

More details:

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

1-Oxyde de 2,2,5-triméthyl-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
2,2,5-Trimethyl-3,4-dihydro-2H-pyrrol-1-oxid [German] [ACD/IUPAC Name]
2,2,5-Trimethyl-3,4-dihydro-2H-pyrrole 1-oxide [ACD/IUPAC Name]
2,5,5-trimethyl-1-pyrroline n-oxide
2,5,5-Trimethyl-1-pyrroline-N-oxide
224-940-8 [EINECS]
2H-Pyrrole, 3,4-dihydro-2,2,5-trimethyl-, 1-oxide [ACD/Index Name]
4567-18-4 [RN]
2,2,5-TRIMETHYL-3,4-DIHYDROPYRROL-1-IUM-1-OLATE
2,5,5-trimethyl-1-pyrroline -N-oxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 196.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 71.6±15.4 °C
Index of Refraction: 1.474
Molar Refractivity: 37.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.96
ACD/KOC (pH 5.5): 124.85
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.97
ACD/KOC (pH 7.4): 125.08
Polar Surface Area: 29 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 28.7±5.0 dyne/cm
Molar Volume: 134.4±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  5.482e+005
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -10.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.3694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.5025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4146
 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):  3.69E-005 Pa (2.77E-007 mm Hg)
  Log Koa (Koawin est  ): 9.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0812 
       Octanol/air (Koa) model:  0.000822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.0617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3105 E-12 cm3/molecule-sec
      Half-Life =     4.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291
      Log Koc:  2.464 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.206E+008  hours   (3.002E+007 days)
    Half-Life from Model Lake : 7.861E+009  hours   (3.275E+008 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       5.98e-005       111          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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