ChemSpider 2D Image | 1-(5-Chloro-2-methoxyphenyl)-3-(4-methyl-2-pyridinyl)urea | C14H14ClN3O2

1-(5-Chloro-2-methoxyphenyl)-3-(4-methyl-2-pyridinyl)urea

  • Molecular FormulaC14H14ClN3O2
  • Average mass291.733 Da
  • Monoisotopic mass291.077454 Da
  • ChemSpider ID270798

More details:

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

1-(5-Chlor-2-methoxyphenyl)-3-(4-methyl-2-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methoxyphenyl)-3-(4-methyl-2-pyridinyl)urea [ACD/IUPAC Name]
1-(5-Chloro-2-méthoxyphényl)-3-(4-méthyl-2-pyridinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(5-chloro-2-methoxyphenyl)-N'-(4-methyl-2-pyridinyl)- [ACD/Index Name]
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpyridin-2-yl)urea
1-(5-Chloro-2-methoxy-phenyl)-3-(4-methyl-pyridin-2-yl)-urea
MFCD00033782
N-(5-chloro-2-methoxyphenyl)-N'-(4-methyl-2-pyridinyl)urea

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

AIDS127948 [DBID]
AIDS-127948 [DBID]
NSC203984 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 361.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.5±27.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.51
    ACD/KOC (pH 5.5): 1884.64
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 268.76
    ACD/KOC (pH 7.4): 1907.71
    Polar Surface Area: 63 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 215.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  9.593
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.94 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 :   7.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4582
   Biowin2 (Non-Linear Model)     :   0.1232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.2513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2290
 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):  0.000131 Pa (9.81E-007 mm Hg)
  Log Koa (Koawin est  ): 16.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  4.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0549 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2370
      Log Koc:  3.375 

 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 = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+011  hours   (5.927E+009 days)
    Half-Life from Model Lake : 1.552E+012  hours   (6.466E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       7.1e-008        5.34         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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