ChemSpider 2D Image | 1-Cyclohexyl-3-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]urea | C25H31N5O

1-Cyclohexyl-3-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]urea

  • Molecular FormulaC25H31N5O
  • Average mass417.547 Da
  • Monoisotopic mass417.252869 Da
  • ChemSpider ID2240877

More details:

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

1-Cyclohexyl-3-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(1-phényléthyl)-1,2,3,4-tétrahydropyrazino[1,2-a]benzimidazol-8-yl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[1,2,3,4-tetrahydro-2-(1-phenylethyl)pyrazino[1,2-a]benzimidazol-8-yl]- [ACD/Index Name]
1-Cyclohexyl-3-[2-(1-phenyl-ethyl)-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrazin-8-yl]-urea
1-cyclohexyl-3-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]urea
827003-47-4 [RN]
N-cyclohexyl-N'-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]urea

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

MLS000539322 [DBID]
SMR000144959 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.6±31.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 122.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 120.70
    ACD/KOC (pH 5.5): 605.35
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 843.47
    ACD/KOC (pH 7.4): 4230.33
    Polar Surface Area: 62 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 324.3±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  0.259
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4716
   Biowin2 (Non-Linear Model)     :   0.0341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   2.9622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4637
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6385
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  8.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.4531 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.375 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.051E+005
      Log Koc:  5.608 

 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 = 2.874 (BCF = 747.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.962E+013  hours   (1.651E+012 days)
    Half-Life from Model Lake : 4.322E+014  hours   (1.801E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.08e-005       0.779        1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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