ChemSpider 2D Image | 2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide | C25H30N4O2

2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

  • Molecular FormulaC25H30N4O2
  • Average mass418.531 Da
  • Monoisotopic mass418.236877 Da
  • ChemSpider ID3788071

More details:

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

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

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

A2857/0120461 [DBID]
ChemDiv2_005421 [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: 1.624
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.75
Polar Surface Area: 74 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 347.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  37.91
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.15 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 :   2.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -12.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.3142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8422  (months      )
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3565
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1126 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.885E+005
      Log Koc:  5.897 

 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 = 0.916 (BCF = 8.237)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+011  hours   (1.698E+010 days)
    Half-Life from Model Lake : 4.445E+012  hours   (1.852E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00307         2.33         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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