ChemSpider 2D Image | 2-(4-Chlorobenzyl)-1-cyclohexyl-3-phenylguanidine | C20H24ClN3

2-(4-Chlorobenzyl)-1-cyclohexyl-3-phenylguanidine

  • Molecular FormulaC20H24ClN3
  • Average mass341.878 Da
  • Monoisotopic mass341.165863 Da
  • ChemSpider ID3002188

More details:

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

2-(4-Chlorbenzyl)-1-cyclohexyl-3-phenylguanidin [German] [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-1-cyclohexyl-3-phenylguanidine [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-1-cyclohexyl-3-phénylguanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[(4-chlorophenyl)methyl]-N-cyclohexyl-N'-phenyl- [ACD/Index Name]
(E)-N'-[(4-chlorophenyl)methyl]-N-cyclohexyl-N''-phenylguanidine
338414-75-8 [RN]
MFCD01314949 [MDL number]
N-(4-chlorobenzyl)-N'-cyclohexyl-N''-phenylguanidine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 467.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.6±29.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 44.74
    ACD/KOC (pH 5.5): 145.67
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 268.56
    ACD/KOC (pH 7.4): 874.46
    Polar Surface Area: 36 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 292.4±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  0.03079
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2967
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1241  (months      )
   Biowin4 (Primary Survey Model) :   3.0856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3271
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 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):  9.04E-005 Pa (6.78E-007 mm Hg)
  Log Koa (Koawin est  ): 15.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.545 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6240 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+005
      Log Koc:  5.046 

 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 = 4.126 (BCF = 1.337e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+008  hours   (6.673E+006 days)
    Half-Life from Model Lake : 1.747E+009  hours   (7.279E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       4.14e-005       1.8          1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 5.61e+003 hr

    Click to predict properties on the Chemicalize site


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