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Search term: MF = 'C_{15}H_{13}ClN_{2}O_{2}'
ChemSpider 2D Image | MFCD00554927 | C15H13ClN2O2

MFCD00554927

  • Molecular FormulaC15H13ClN2O2
  • Average mass288.729 Da
  • Monoisotopic mass288.066559 Da
  • ChemSpider ID727275

More details:

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

1-(3-Acetylphenyl)-3-(4-chlorophenyl)urea [ACD/IUPAC Name]
1-(3-Acétylphényl)-3-(4-chlorophényl)urée [French] [ACD/IUPAC Name]
1-(3-Acetylphenyl)-3-(4-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
MFCD00554927
N-(3-acetylphenyl)-N'-(4-chlorophenyl)urea
Urea, N-(3-acetylphenyl)-N'-(4-chlorophenyl)- [ACD/Index Name]
1-(3-Acetyl-phenyl)-3-(4-chloro-phenyl)-urea
3-(3-acetylphenyl)-1-(4-chlorophenyl)urea
308300-34-7 [RN]
AC1LH5ZA
More...

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

AN-329/40184178 [DBID]
BIM-0013353.P001 [DBID]
CBMicro_013317 [DBID]
ZINC00357746 [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: 360.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.9±23.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 234.46
    ACD/KOC (pH 5.5): 1730.24
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 234.45
    ACD/KOC (pH 7.4): 1730.14
    Polar Surface Area: 58 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 213.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  21.98
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6074 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 :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8011
 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):  9.75E-005 Pa (7.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5373 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.4
      Log Koc:  2.750 

 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 = 0.996 (BCF = 9.906)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.632E+009  hours   (2.764E+008 days)
    Half-Life from Model Lake : 7.235E+010  hours   (3.015E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       2.83e-006       8.41         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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