ChemSpider 2D Image | 2,2,6,6-Tetramethyl-1-nitrosopiperidine | C9H18N2O

2,2,6,6-Tetramethyl-1-nitrosopiperidine

  • Molecular FormulaC9H18N2O
  • Average mass170.252 Da
  • Monoisotopic mass170.141907 Da
  • ChemSpider ID21109

More details:

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

2,2,6,6-Tetramethyl-1-nitrosopiperidin [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-1-nitrosopiperidine [ACD/IUPAC Name]
2,2,6,6-Tétraméthyl-1-nitrosopipéridine [French] [ACD/IUPAC Name]
6130-93-4 [RN]
Piperidine, 2,2,6,6-tetramethyl-1-nitroso- [ACD/Index Name]
1-Nitroso-2,2,6,6-tetramethylpiperidine
2,2,6,6-Tetramethyl-1-nitroso-piperidine
2,2,6,6-Tetramethylnitrosopiperidine
2,2,6,6-Tetramethyl-N-nitrosopiperidine
2,2',6,6'-Tetramethyl-N-nitrosopiperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0119935 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 246.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.6±18.7 °C
Index of Refraction: 1.500
Molar Refractivity: 49.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.46
ACD/KOC (pH 5.5): 517.82
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.46
ACD/KOC (pH 7.4): 517.82
Polar Surface Area: 33 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 168.9±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) =  2.46
    Log Kow (Exper. database match) =  2.49
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00702  (Modified Grain method)
    Subcooled liquid VP: 0.0152 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):  458.3
       log Kow used: 2.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (exp database)
  Log Kaw used:  -3.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2258
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.3137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5107
 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):  2.03 Pa (0.0152 mm Hg)
  Log Koa (Koawin est  ): 6.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  2.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  2.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9083 E-12 cm3/molecule-sec
      Half-Life =     2.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1763
      Log Koc:  3.246 

 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 = 1.217 (BCF = 16.49)
       log Kow used: 2.49 (expkow database)

 Volatilization from Water:
    Henry LC:  6.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.3  hours   (4.886 days)
    Half-Life from Model Lake :       1389  hours   (57.86 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             52.3         1000       
   Water     20.9            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.176           1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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