ChemSpider 2D Image | [2,2,5-Trimethyl-5-(2-propyn-1-yl)-1-pyrrolidinyl]oxidanyl | C10H16NO

[2,2,5-Trimethyl-5-(2-propyn-1-yl)-1-pyrrolidinyl]oxidanyl

  • Molecular FormulaC10H16NO
  • Average mass166.240 Da
  • Monoisotopic mass166.123184 Da
  • ChemSpider ID9205371

More details:

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

[2,2,5-Trimethyl-5-(2-propin-1-yl)-1-pyrrolidinyl]oxidanyl [German] [ACD/IUPAC Name]
[2,2,5-Trimethyl-5-(2-propyn-1-yl)-1-pyrrolidinyl]oxidanyl [ACD/IUPAC Name]
[2,2,5-Triméthyl-5-(2-propyn-1-yl)-1-pyrrolidinyl]oxydanyl [French] [ACD/IUPAC Name]
1-Pyrrolidinyloxy, 2,2,5-trimethyl-5-(2-propyn-1-yl)- [ACD/Index Name]

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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 8.53E-005 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):  1764
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7925.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3001
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.3673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2851
 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):  0.0114 Pa (8.53E-005 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00944 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4594 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1813
      Log Koc:  3.258 

 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 = 0.702 (BCF = 5.039)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.327E+004  hours   (1803 days)
    Half-Life from Model Lake : 4.721E+005  hours   (1.967E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0967          3.36         1000       
   Water     30.2            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 988 hr

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