ChemSpider 2D Image | 2-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide | C20H28N4O2

2-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID1068310

More details:

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

2(1H)-Phthalazineacetamide, 4-methyl-1-oxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
2-(4-Méthyl-1-oxo-2(1H)-phtalazinyl)-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
2-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))-N-(2,2,6,6-tetramethyl(4-piperidyl))acetamide
2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-acetamide
2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

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

A2716/0115479 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 294.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-012  (Modified Grain method)
    Subcooled liquid VP: 8.45E-010 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):  47.39
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1087.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.929E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.1547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9574  (months      )
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0830
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1771
 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):  1.13E-007 Pa (8.45E-010 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  33.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9841 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.381E+004
      Log Koc:  4.529 

 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 = 1.173 (BCF = 14.89)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+010  hours   (9.536E+008 days)
    Half-Life from Model Lake : 2.497E+011  hours   (1.04E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000478        2.42         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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