ChemSpider 2D Image | 1-(2,4-Dibromophenyl)-3-(2,2-diphenylethyl)urea | C21H18Br2N2O

1-(2,4-Dibromophenyl)-3-(2,2-diphenylethyl)urea

  • Molecular FormulaC21H18Br2N2O
  • Average mass474.188 Da
  • Monoisotopic mass471.978577 Da
  • ChemSpider ID2955072

More details:

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

1-(2,4-Dibromophenyl)-3-(2,2-diphenylethyl)urea [ACD/IUPAC Name]
1-(2,4-Dibromophényl)-3-(2,2-diphényléthyl)urée [French] [ACD/IUPAC Name]
1-(2,4-Dibromphenyl)-3-(2,2-diphenylethyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2,4-dibromophenyl)-N'-(2,2-diphenylethyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33422.20
ACD/KOC (pH 5.5): 60240.44
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33418.78
ACD/KOC (pH 7.4): 60234.29
Polar Surface Area: 41 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 304.8±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-009 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):  0.004628
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029504 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 :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6120
   Biowin2 (Non-Linear Model)     :   0.0519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8484  (months      )
   Biowin4 (Primary Survey Model) :   2.7978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2185
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0235
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  1.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8525 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.282E+005
      Log Koc:  5.516 

 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 = 4.128 (BCF = 1.342e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+009  hours   (8.752E+007 days)
    Half-Life from Model Lake : 2.291E+010  hours   (9.547E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000768        12.3         1000       
   Water     1.88            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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