ChemSpider 2D Image | 1-(1-Naphthyl)-3-[2-(1-piperidinyl)ethyl]urea | C18H23N3O

1-(1-Naphthyl)-3-[2-(1-piperidinyl)ethyl]urea

  • Molecular FormulaC18H23N3O
  • Average mass297.395 Da
  • Monoisotopic mass297.184113 Da
  • ChemSpider ID630069

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

1-(1-Naphthyl)-3-[2-(1-piperidinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-3-[2-(1-piperidinyl)ethyl]urea [ACD/IUPAC Name]
1-(1-Naphtyl)-3-[2-(1-pipéridinyl)éthyl]urée [French] [ACD/IUPAC Name]
1-naphthalen-1-yl-3-[2-(piperidin-1-yl)ethyl]urea
Urea, N-1-naphthalenyl-N'-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
(naphthylamino)-N-(2-piperidylethyl)carboxamide
1-naphthalen-1-yl-3-(2-piperidin-1-ylethyl)urea
3-(naphthalen-1-yl)-1-[2-(piperidin-1-yl)ethyl]urea
MFCD00685577
N-1-naphthyl-N'-(2-piperidin-1-ylethyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_001061 [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: 462.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.7±26.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.24
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 10.22
    ACD/KOC (pH 7.4): 79.76
    Polar Surface Area: 44 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  15.67
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.393E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4549
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 15.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0014 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.003 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.142E+004
      Log Koc:  4.961 

 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 = 1.923 (BCF = 83.75)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+010  hours   (1.436E+009 days)
    Half-Life from Model Lake : 3.759E+011  hours   (1.566E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.71e-006       0.834        1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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