ChemSpider 2D Image | 1,3-Bis(6-methyl-2-pyridinyl)urea | C13H14N4O

1,3-Bis(6-methyl-2-pyridinyl)urea

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID565407

More details:

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

1,3-Bis(6-methyl-2-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
1,3-Bis(6-methyl-2-pyridinyl)urea [ACD/IUPAC Name]
1,3-Bis(6-méthyl-2-pyridinyl)urée [French] [ACD/IUPAC Name]
92023-87-5 [RN]
Urea, N,N'-bis(6-methyl-2-pyridinyl)- [ACD/Index Name]
1,3-bis(6-methylpyridin-2-yl)urea
1,3-Bis-(6-methyl-pyridin-2-yl)-urea
N-(6-methyl(2-pyridyl))[(6-methyl(2-pyridyl))amino]carboxamide
N,N'-bis(6-methylpyridin-2-yl)urea

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

BAS 04934816 [DBID]
MLS000073663 [DBID]
SMR000013085 [DBID]
ZINC00054166 [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: 311.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 142.1±27.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.03
    ACD/KOC (pH 5.5): 191.17
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.64
    ACD/KOC (pH 7.4): 201.57
    Polar Surface Area: 67 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 188.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  75.86
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.23 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 :   2.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -14.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4324
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0857  (months      )
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8021
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 16.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  2.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5359 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3262
      Log Koc:  3.514 

 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 = 1.587 (BCF = 38.63)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+012  hours   (1.637E+011 days)
    Half-Life from Model Lake : 4.285E+013  hours   (1.786E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       1.49e-009       6.04         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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