ChemSpider 2D Image | 1-[2-(4-Methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3-(2-methyl-2-propanyl)urea | C19H32N4O

1-[2-(4-Methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3-(2-methyl-2-propanyl)urea

  • Molecular FormulaC19H32N4O
  • Average mass332.484 Da
  • Monoisotopic mass332.257599 Da
  • ChemSpider ID18439421

More details:

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

1-[2-(4-Methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(4-Methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-[2-(4-Méthylphényl)-2-(4-méthyl-1-pipérazinyl)éthyl]-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
Urea, N-(1,1-dimethylethyl)-N'-[2-(4-methylphenyl)-2-(4-methyl-1-piperazinyl)ethyl]- [ACD/Index Name]
1-(tert-butyl)-3-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)urea

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.08
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 14.31
ACD/KOC (pH 7.4): 180.09
Polar Surface Area: 48 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 317.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  103.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23606 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 :   7.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -14.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0495
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5701  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1845
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1406
 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):  6.32E-005 Pa (4.74E-007 mm Hg)
  Log Koa (Koawin est  ): 16.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6661 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.85E+004
      Log Koc:  4.686 

 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 = 9.903)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+013  hours   (6.346E+011 days)
    Half-Life from Model Lake : 1.661E+014  hours   (6.922E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       8.93e-010       1.21         1000       
   Water     18.2            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 3.61e+003 hr

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