ChemSpider 2D Image | N-(1-Naphthyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C20H21N5O

N-(1-Naphthyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID4971136

More details:

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

1-Piperazineacetamide, N-1-naphthalenyl-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(1-Naphthyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(1-Naphthyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
N-(1-Naphtyl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
896216-02-7 [RN]
MFCD05071263
N-(naphthalen-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
N-1-naphthyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
N-naphthalen-1-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 69.57
    ACD/KOC (pH 5.5): 659.73
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.55
    ACD/KOC (pH 7.4): 915.59
    Polar Surface Area: 61 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 271.9±3.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  57.01
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.659E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8676  (months      )
   Biowin4 (Primary Survey Model) :   2.9759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2899
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.0859 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.514 Min
   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    :  1.784E+004
      Log Koc:  4.251 

 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 = 1.150 (BCF = 14.12)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+011  hours   (5.83E+009 days)
    Half-Life from Model Lake : 1.526E+012  hours   (6.36E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       5.68e-005       0.95         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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