ChemSpider 2D Image | 4-(Methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]nicotinonitrile | C18H28N4O

4-(Methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]nicotinonitrile

  • Molecular FormulaC18H28N4O
  • Average mass316.441 Da
  • Monoisotopic mass316.226318 Da
  • ChemSpider ID1243630

More details:

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

3-Pyridinecarbonitrile, 4-(methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]nicotinonitril [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]nicotinonitrile [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-2-[(2,2,6,6-tétraméthyl-4-pipéridinyl)amino]nicotinonitrile [French] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]nicotinonitrile
4-(methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethyl(4-piperidyl))amino]pyridine-3-carbonitrile
4-(methoxymethyl)-6-methyl-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonitrile
4-Methoxymethyl-6-methyl-2-(2,2,6,6-tetramethyl-piperidin-4-ylamino)-nicotinonitrile

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

A3744/0158652 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.2±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 70 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 292.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-006 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):  127.9
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0089
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6221
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 16.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7257 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1421
      Log Koc:  3.153 

 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 = 1.670 (BCF = 46.77)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+012  hours   (7.963E+010 days)
    Half-Life from Model Lake : 2.085E+013  hours   (8.687E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.81e-009       2.34         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement