ChemSpider 2D Image | 1-{[4-(2-Chlorophenyl)-2,6-dioxocyclohexylidene]methyl}-3-[2-(4-methoxyphenyl)ethyl]guanidine | C23H24ClN3O3

1-{[4-(2-Chlorophenyl)-2,6-dioxocyclohexylidene]methyl}-3-[2-(4-methoxyphenyl)ethyl]guanidine

  • Molecular FormulaC23H24ClN3O3
  • Average mass425.908 Da
  • Monoisotopic mass425.150604 Da
  • ChemSpider ID3370685

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{[4-(2-Chlorophenyl)-2,6-dioxocyclohexylidene]methyl}-3-[2-(4-methoxyphenyl)ethyl]guanidine [ACD/IUPAC Name]
1-{[4-(2-Chlorophényl)-2,6-dioxocyclohexylidène]méthyl}-3-[2-(4-méthoxyphényl)éthyl]guanidine [French] [ACD/IUPAC Name]
1-{[4-(2-Chlorphenyl)-2,6-dioxocyclohexyliden]methyl}-3-[2-(4-methoxyphenyl)ethyl]guanidin [German] [ACD/IUPAC Name]
guanidine, N-[[4-(2-chlorophenyl)-2,6-dioxocyclohexylidene]methyl]-N''-[2-(4-methoxyphenyl)ethyl]-
Guanidine, N-[[4-(2-chlorophenyl)-2,6-dioxocyclohexylidene]methyl]-N'-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
1-((4-(2-chlorophenyl)-2,6-dioxocyclohexylidene)methyl)-3-(4-methoxyphenethyl)guanidine
1-{[4-(2-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}-2-[2-(4-methoxyphenyl)ethyl]guanidine
516455-65-5 [RN]
N-[4-(2-Chloro-phenyl)-2,6-dioxo-cyclohexylidenemethyl]-N'-[2-(4-methoxy-phenyl)-ethyl]-guanidine
N-{[4-(2-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}-N''-[2-(4-methoxyphenyl)ethyl]guanidine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.6±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 51.22
    ACD/KOC (pH 5.5): 418.11
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 159.82
    ACD/KOC (pH 7.4): 1304.67
    Polar Surface Area: 94 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 332.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.21E-010 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):  2.737
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.525E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -18.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7986  (months      )
   Biowin4 (Primary Survey Model) :   2.9635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5057
 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):  6.95E-008 Pa (5.21E-010 mm Hg)
  Log Koa (Koawin est  ): 21.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.2 
       Octanol/air (Koa) model:  1.83E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4992 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  6.428E+004
      Log Koc:  4.808 

 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 = 1.903 (BCF = 80.05)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+017  hours   (6.405E+015 days)
    Half-Life from Model Lake : 1.677E+018  hours   (6.988E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.06e-010       1.53         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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