Found 1135 results

Search term: MF = 'C_{15}H_{12}BrClN_{2}O_{2}'
ChemSpider 2D Image | 1-(4-Acetylphenyl)-3-(4-bromo-2-chlorophenyl)urea | C15H12BrClN2O2

1-(4-Acetylphenyl)-3-(4-bromo-2-chlorophenyl)urea

  • Molecular FormulaC15H12BrClN2O2
  • Average mass367.625 Da
  • Monoisotopic mass365.977051 Da
  • ChemSpider ID1652938

More details:

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

1-(4-Acetylphenyl)-3-(4-brom-2-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Acetylphenyl)-3-(4-bromo-2-chlorophenyl)urea [ACD/IUPAC Name]
1-(4-Acétylphényl)-3-(4-bromo-2-chlorophényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-acetylphenyl)-N'-(4-bromo-2-chlorophenyl)- [ACD/Index Name]
[(4-acetylphenyl)amino]-N-(4-bromo-2-chlorophenyl)carboxamide
1-(4-Acetyl-phenyl)-3-(4-bromo-2-chloro-phenyl)-urea
3-(4-ACETYLPHENYL)-1-(4-BROMO-2-CHLOROPHENYL)UREA
708246-08-6 [RN]
MFCD04220677
N-(4-acetylphenyl)-N'-(4-bromo-2-chlorophenyl)urea

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

ZINC02858738 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 398.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.5±27.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1166.96
    ACD/KOC (pH 5.5): 5457.57
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1166.90
    ACD/KOC (pH 7.4): 5457.28
    Polar Surface Area: 58 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 229.5±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.295
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34739 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 :   5.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.612E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2866
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0217  (months      )
   Biowin4 (Primary Survey Model) :   2.9763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7057
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5584 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.8
      Log Koc:  2.968 

 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 = 1.681 (BCF = 48)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+010  hours   (7.835E+008 days)
    Half-Life from Model Lake : 2.051E+011  hours   (8.547E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       2.84e-006       6.03         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.82            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement