ChemSpider 2D Image | 1-(3-Acetylphenyl)-3-phenylurea | C15H14N2O2

1-(3-Acetylphenyl)-3-phenylurea

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID260534

More details:






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

1-(3-Acetylphenyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(3-Acetylphenyl)-3-phenylurea [ACD/IUPAC Name]
1-(3-Acétylphényl)-3-phénylurée [French] [ACD/IUPAC Name]
42865-77-0 [RN]
MFCD00171015 [MDL number]
N-(3-acetylphenyl)-N'-phenylurea
Urea, N-(3-acetylphenyl)-N'-phenyl- [ACD/Index Name]
1-(3-Acetyl-phenyl)-3-phenyl-urea
3-(3-acetylphenyl)-1-phenylurea
AC1L6NQV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41096927 [DBID]
CBDivE_004214 [DBID]
NSC164417 [DBID]
ZINC00276252 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 334.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 116.4±23.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.53
    ACD/KOC (pH 5.5): 671.84
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.53
    ACD/KOC (pH 7.4): 671.82
    Polar Surface Area: 58 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 201.4±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) =  2.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
        Subcooled liquid VP: 2.11E-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):  122.4
           log Kow used: 2.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.964 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 :   2.02E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.823E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.65  (KowWin est)
      Log Kaw used:  -11.083  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.733
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7614
       Biowin2 (Non-Linear Model)     :   0.6778
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6368  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4635  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1477
       Biowin6 (MITI Non-Linear Model):   0.0531
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2761
     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):  0.000281 Pa (2.11E-006 mm Hg)
      Log Koa (Koawin est  ): 13.733
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0107 
           Octanol/air (Koa) model:  13.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.278 
           Mackay model           :  0.46 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  60.7404 E-12 cm3/molecule-sec
          Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.113 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  347.2
          Log Koc:  2.541 
    
     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 = 0.500 (BCF = 3.16)
           log Kow used: 2.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.622E+009  hours   (1.926E+008 days)
        Half-Life from Model Lake : 5.042E+010  hours   (2.101E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.60  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.50  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       2.42e-006       4.23         1000       
       Water     14.8            900          1000       
       Soil      85.1            1.8e+003     1000       
       Sediment  0.161           8.1e+003     0          
         Persistence Time: 1.7e+003 hr
    
    
    
    
                        

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