ChemSpider 2D Image | (5E)-6-[4-(N'-Cyano-N''-cyclohexylcarbamimidamido)phenyl]-6-(3-pyridinyl)-5-hexenoic acid | C25H29N5O2

(5E)-6-[4-(N'-Cyano-N''-cyclohexylcarbamimidamido)phenyl]-6-(3-pyridinyl)-5-hexenoic acid

  • Molecular FormulaC25H29N5O2
  • Average mass431.530 Da
  • Monoisotopic mass431.232117 Da
  • ChemSpider ID8892911

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-6-[4-(N'-Cyan-N''-cyclohexylcarbamimidamido)phenyl]-6-(3-pyridinyl)-5-hexensäure [German] [ACD/IUPAC Name]
(5E)-6-[4-(N'-Cyano-N''-cyclohexylcarbamimidamido)phenyl]-6-(3-pyridinyl)-5-hexenoic acid [ACD/IUPAC Name]
(5E)-6-[4-(N'-cyano-N''-cyclohexylcarbamimidamido)phenyl]-6-(pyridin-3-yl)hex-5-enoic acid
5-Hexenoic acid, 6-[4-[[(Z)-(cyanoamino)(cyclohexylimino)methyl]amino]phenyl]-6-(3-pyridinyl)-, (5E)- [ACD/Index Name]
Acide (5E)-6-[4-(N'-cyano-N''-cyclohexylcarbamimidamido)phényl]-6-(3-pyridinyl)-5-hexénoïque [French] [ACD/IUPAC Name]
6-{4-[2-cyano-1-cyclohexylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL277619/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 61.85
ACD/KOC (pH 5.5): 330.86
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 8.20
Polar Surface Area: 110 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 359.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.2283
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1244.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -16.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2265
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2505
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0665
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 21.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  2.31E+009 
   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 = 141.2968 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  2.799E+005
      Log Koc:  5.447 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+015  hours   (1.656E+014 days)
    Half-Life from Model Lake : 4.336E+016  hours   (1.807E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.25e-007       0.154        1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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