ChemSpider 2D Image | 4-({1-[(E)-(2-Cyclohexyl-2-hydroxyethylidene)amino]-3-ethyl-2-oxooctahydrocyclopenta[d]imidazol-5-yl}sulfanyl)butanoic acid | C20H33N3O4S

4-({1-[(E)-(2-Cyclohexyl-2-hydroxyethylidene)amino]-3-ethyl-2-oxooctahydrocyclopenta[d]imidazol-5-yl}sulfanyl)butanoic acid

  • Molecular FormulaC20H33N3O4S
  • Average mass411.559 Da
  • Monoisotopic mass411.219177 Da
  • ChemSpider ID7851342
  • Double-bond stereo - Double-bond stereo


More details:






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

4-({1-[(E)-(2-Cyclohexyl-2-hydroxyethyliden)amino]-3-ethyl-2-oxooctahydrocyclopenta[d]imidazol-5-yl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
4-({1-[(E)-(2-Cyclohexyl-2-hydroxyethylidene)amino]-3-ethyl-2-oxooctahydrocyclopenta[d]imidazol-5-yl}sulfanyl)butanoic acid [ACD/IUPAC Name]
Acide 4-({1-[(E)-(2-cyclohexyl-2-hydroxyéthylidène)amino]-3-éthyl-2-oxooctahydrocyclopenta[d]imidazol-5-yl}sulfanyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[1-[[(1E)-2-cyclohexyl-2-hydroxyethylidene]amino]-3-ethyloctahydro-2-oxocyclopent[d]imidazol-5-yl]thio]- [ACD/Index Name]
139147-26-5 [RN]
192C86
4-((1-((2-Cyclohexyl-2-hydroxyethylidene)amino)-3-ethyloctahydro-2-oxo-5-cyclopentimidazolyl)thio)butanoic acid
Butanoic acid, 4-((1-((2-cyclohexyl-2-hydroxyethylidene)amino)-3-ethyloctahydro-2-oxo-5-cyclopentimidazolyl)thio)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 602.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 318.3±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 75.36
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 119 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 297.9±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-012 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):  8.978
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -17.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7830
   Biowin2 (Non-Linear Model)     :   0.2545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1146
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1660
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 20.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  4.47E+007 
   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 =  69.2445 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  69.9
      Log Koc:  1.844 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+016  hours   (4.852E+014 days)
    Half-Life from Model Lake :  1.27E+017  hours   (5.293E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.45e-006       3.71         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 771 hr




                    

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