ChemSpider 2D Image | 1-(4-Methylphenyl)-3-(2-pyridinylmethyl)urea | C14H15N3O

1-(4-Methylphenyl)-3-(2-pyridinylmethyl)urea

  • Molecular FormulaC14H15N3O
  • Average mass241.288 Da
  • Monoisotopic mass241.121506 Da
  • ChemSpider ID1905110

More details:

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

1-(4-Methylphenyl)-3-(2-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-(2-pyridinylmethyl)urea [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-(2-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-methylphenyl)-N'-(2-pyridinylmethyl)- [ACD/Index Name]
1-(4-methylphenyl)-3-(pyridin-2-ylmethyl)urea
1-Pyridin-2-ylmethyl-3-p-tolyl-urea
3-(4-METHYLPHENYL)-1-(PYRIDIN-2-YLMETHYL)UREA
3-(4-METHYLPHENYL)-1-[(PYRIDIN-2-YL)METHYL]UREA
MFCD04067604
N-(4-methylphenyl)[(2-pyridylmethyl)amino]carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±27.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.28
    ACD/KOC (pH 5.5): 409.44
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.85
    ACD/KOC (pH 7.4): 441.92
    Polar Surface Area: 54 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 201.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  6454
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1587.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5328
   Biowin2 (Non-Linear Model)     :   0.1856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0123
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3346
 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):  0.000743 Pa (5.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1774 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2791
      Log Koc:  3.446 

 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 = 1.024 (BCF = 10.57)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+010  hours   (7.358E+008 days)
    Half-Life from Model Lake : 1.926E+011  hours   (8.027E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.4e-007        4.41         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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