ChemSpider 2D Image | N-[2-(4-benzylpiperazino)ethyl]-N'-(3,5-dimethyl-4-isoxazolyl)urea | C19H27N5O2

N-[2-(4-benzylpiperazino)ethyl]-N'-(3,5-dimethyl-4-isoxazolyl)urea

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID2089491

More details:

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

1-[2-(4-Benzyl-1-piperazinyl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(4-Benzyl-1-piperazinyl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea [ACD/IUPAC Name]
1-[2-(4-Benzyl-1-pipérazinyl)éthyl]-3-(3,5-diméthyl-1,2-oxazol-4-yl)urée [French] [ACD/IUPAC Name]
N-[2-(4-benzylpiperazino)ethyl]-N'-(3,5-dimethyl-4-isoxazolyl)urea
Urea, N-(3,5-dimethyl-4-isoxazolyl)-N'-[2-[4-(phenylmethyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

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

Density: 1.2±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: 1.594
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.19
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.43
ACD/KOC (pH 7.4): 107.41
Polar Surface Area: 74 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 299.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  305
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10395 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 :   8.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -17.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7719  (months      )
   Biowin4 (Primary Survey Model) :   2.6238  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2749
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7515
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  2.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0336 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.781E+004
      Log Koc:  4.762 

 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 = 0.438 (BCF = 2.744)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+016  hours   (5.277E+014 days)
    Half-Life from Model Lake : 1.382E+017  hours   (5.757E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.68e-011       1.2          1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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