ChemSpider 2D Image | 4-tert-Butyl-1-nitrosopiperidine | C9H18N2O

4-tert-Butyl-1-nitrosopiperidine

  • Molecular FormulaC9H18N2O
  • Average mass170.252 Da
  • Monoisotopic mass170.141907 Da
  • ChemSpider ID83353

More details:

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

4-(2-Methyl-2-propanyl)-1-nitrosopiperidin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-1-nitrosopiperidine [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-1-nitrosopipéridine [French] [ACD/IUPAC Name]
4-tert-Butyl-1-nitrosopiperidine
Piperidine, 4-(1,1-dimethylethyl)-1-nitroso- [ACD/Index Name]
17721-94-7 [RN]
4-(1,1-Dimethylethyl)-1-nitrosopiperidine
46061-25-0 [RN]
4-tert-Butyl-1-nitroso-piperidine
4-tert-butylnitrosopiperidine
More...

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

BRN 1342194 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 115.2±18.7 °C
Index of Refraction: 1.512
Molar Refractivity: 49.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.33
ACD/KOC (pH 5.5): 351.87
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.33
ACD/KOC (pH 7.4): 351.87
Polar Surface Area: 33 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 34.7±7.0 dyne/cm
Molar Volume: 164.4±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) =  2.50
    Log Kow (Exper. database match) =  2.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00805  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  415.4
       log Kow used: 2.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3905.7 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:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (exp database)
  Log Kaw used:  -3.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0419
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2257  (months      )
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  3.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  2.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3061 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2086
      Log Koc:  3.319 

 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 = 1.256 (BCF = 18.02)
       log Kow used: 2.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      472.9  hours   (19.7 days)
    Half-Life from Model Lake :       5268  hours   (219.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             9.07         1000       
   Water     20.4            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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