ChemSpider 2D Image | 1-(4-Methoxyphenyl)-3-[4-(4-pyridinylmethyl)phenyl]urea | C20H19N3O2

1-(4-Methoxyphenyl)-3-[4-(4-pyridinylmethyl)phenyl]urea

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID697910

More details:

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

1-(4-Methoxyphenyl)-3-[4-(4-pyridinylmethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-[4-(4-pyridinylmethyl)phenyl]urea [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-3-[4-(4-pyridinylméthyl)phényl]urée [French] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
Urea, N-(4-methoxyphenyl)-N'-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
[(4-methoxyphenyl)amino]-N-[4-(4-pyridylmethyl)phenyl]carboxamide
1-(4-Methoxy-phenyl)-3-(4-pyridin-4-ylmethyl-phenyl)-urea
1-(4-methoxyphenyl)-3-{4-[(pyridin-4-yl)methyl]phenyl}urea
3-(4-METHOXYPHENYL)-1-[4-(PYRIDIN-4-YLMETHYL)PHENYL]UREA
3-(4-METHOXYPHENYL)-1-{4-[(PYRIDIN-4-YL)METHYL]PHENYL}UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/40286607 [DBID]
BAS 01970364 [DBID]
BIM-0027584.P001 [DBID]
CBMicro_027771 [DBID]
ZINC00303012 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.9±27.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 63.73
    ACD/KOC (pH 5.5): 494.37
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.62
    ACD/KOC (pH 7.4): 1486.44
    Polar Surface Area: 63 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 266.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  47.53
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2878 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 :   7.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6208
   Biowin2 (Non-Linear Model)     :   0.3686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1153  (months      )
   Biowin4 (Primary Survey Model) :   3.3566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3086
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 17.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5533 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.042E+004
      Log Koc:  4.781 

 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 = 2.469 (BCF = 294.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+012  hours   (5.815E+010 days)
    Half-Life from Model Lake : 1.522E+013  hours   (6.344E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.99e-007       2.8          1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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