ChemSpider 2D Image | 1-(2-Bromophenyl)-3-{[1-(4-methylbenzyl)-4-piperidinyl]methyl}urea | C21H26BrN3O

1-(2-Bromophenyl)-3-{[1-(4-methylbenzyl)-4-piperidinyl]methyl}urea

  • Molecular FormulaC21H26BrN3O
  • Average mass416.355 Da
  • Monoisotopic mass415.125916 Da
  • ChemSpider ID20311853

More details:

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

1-(2-Bromophenyl)-3-{[1-(4-methylbenzyl)-4-piperidinyl]methyl}urea [ACD/IUPAC Name]
1-(2-Bromophényl)-3-{[1-(4-méthylbenzyl)-4-pipéridinyl]méthyl}urée [French] [ACD/IUPAC Name]
1-(2-Bromphenyl)-3-{[1-(4-methylbenzyl)-4-piperidinyl]methyl}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2-bromophenyl)-N'-[[1-[(4-methylphenyl)methyl]-4-piperidinyl]methyl]- [ACD/Index Name]
1-(2-BROMOPHENYL)-3-({1-[(4-METHYLPHENYL)METHYL]PIPERIDIN-4-YL}METHYL)UREA

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.2±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 11.89
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 97.35
ACD/KOC (pH 7.4): 375.26
Polar Surface Area: 44 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 315.6±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-011  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.07184
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9583 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2884
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8134  (months      )
   Biowin4 (Primary Survey Model) :   2.7370  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2523
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7959
 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):  1.09E-006 Pa (8.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  1.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7646 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.335E+005
      Log Koc:  5.126 

 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 = 3.383 (BCF = 2413)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+011  hours   (4.652E+009 days)
    Half-Life from Model Lake : 1.218E+012  hours   (5.075E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       5.94e-006       2.03         1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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