ChemSpider 2D Image | 1-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-3-(3-fluoro-4-methylphenyl)urea | C23H30FN3O

1-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-3-(3-fluoro-4-methylphenyl)urea

  • Molecular FormulaC23H30FN3O
  • Average mass383.502 Da
  • Monoisotopic mass383.237305 Da
  • ChemSpider ID20311876

More details:






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

1-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-3-(3-fluor-4-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-{[1-(2,5-Dimethylbenzyl)-4-piperidinyl]methyl}-3-(3-fluoro-4-methylphenyl)urea [ACD/IUPAC Name]
1-{[1-(2,5-Diméthylbenzyl)-4-pipéridinyl]méthyl}-3-(3-fluoro-4-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[[1-[(2,5-dimethylphenyl)methyl]-4-piperidinyl]methyl]-N'-(3-fluoro-4-methylphenyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 8.12
ACD/KOC (pH 5.5): 24.69
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 297.06
ACD/KOC (pH 7.4): 902.77
Polar Surface Area: 44 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 336.2±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  0.05175
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40187 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 :   3.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -11.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2863
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3486
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 17.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  8.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6167 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.576E+005
      Log Koc:  5.553 

 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 = 3.694 (BCF = 4948)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+010  hours   (1.257E+009 days)
    Half-Life from Model Lake : 3.292E+011  hours   (1.372E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       3.76e-006       1.35         1000       
   Water     1.6             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.19e+004 hr




                    

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