ChemSpider 2D Image | 1-Mesityl-3-(2-methylphenyl)urea | C17H20N2O

1-Mesityl-3-(2-methylphenyl)urea

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID260354

More details:

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

1-Mesityl-3-(2-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-Mesityl-3-(2-methylphenyl)urea [ACD/IUPAC Name]
1-Mésityl-3-(2-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-methylphenyl)-N'-(2,4,6-trimethylphenyl)- [ACD/Index Name]
1-(2-methylphenyl)-3-(2,4,6-trimethylphenyl)urea
1-o-Tolyl-3-(2,4,6-trimethyl-phenyl)-urea
MFCD01574070
N-mesityl-N'-(2-methylphenyl)urea

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

NSC164229 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 92.8±28.0 °C
    Index of Refraction: 1.637
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1722.25
    ACD/KOC (pH 5.5): 7210.97
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1722.25
    ACD/KOC (pH 7.4): 7210.98
    Polar Surface Area: 41 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 235.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.7354
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019489 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 :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.8185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6721 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9103
      Log Koc:  3.959 

 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 = 3.271 (BCF = 1868)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.813E+006  hours   (2.422E+005 days)
    Half-Life from Model Lake : 6.341E+007  hours   (2.642E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0014          2.34         1000       
   Water     7.37            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  23.8            8.1e+003     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement