ChemSpider 2D Image | 1-(4-Acetylphenyl)-3-(2,6-diisopropylphenyl)urea | C21H26N2O2

1-(4-Acetylphenyl)-3-(2,6-diisopropylphenyl)urea

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID847827

More details:

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

1-(4-Acetylphenyl)-3-(2,6-diisopropylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Acetylphenyl)-3-(2,6-diisopropylphenyl)urea [ACD/IUPAC Name]
1-(4-Acétylphényl)-3-(2,6-diisopropylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-acetylphenyl)-N'-[2,6-bis(1-methylethyl)phenyl]- [ACD/Index Name]
[(4-acetylphenyl)amino]-N-[2,6-bis(methylethyl)phenyl]carboxamide
1-(4-Acetyl-phenyl)-3-(2,6-diisopropyl-phenyl)-urea
1-(4-acetylphenyl)-3-[2,6-di(propan-2-yl)phenyl]urea
701281-55-2 [RN]
MFCD04220122
N-(4-acetylphenyl)-N'-(2,6-diisopropylphenyl)urea

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

ZINC00621391 [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: 400.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 105.4±28.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2654.44
    ACD/KOC (pH 5.5): 9828.22
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2654.42
    ACD/KOC (pH 7.4): 9828.15
    Polar Surface Area: 58 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 301.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  0.1296
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016471 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 :   7.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -10.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.2505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1369
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7844
 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):  1.17E-005 Pa (8.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  2.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3109 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8826
      Log Koc:  3.946 

 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 = 2.742 (BCF = 551.9)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+009  hours   (5.867E+007 days)
    Half-Life from Model Lake : 1.536E+010  hours   (6.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       5.39e-005       2.44         1000       
   Water     5.14            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

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