ChemSpider 2D Image | 4-Amino-N~3~-cyclohexyl-N~5~-[2-(cyclopentylamino)-2-oxoethyl]-N~5~-phenyl-1,2-thiazole-3,5-dicarboxamide | C24H31N5O3S

4-Amino-N3-cyclohexyl-N5-[2-(cyclopentylamino)-2-oxoethyl]-N5-phenyl-1,2-thiazole-3,5-dicarboxamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID980563

More details:

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

3,5-Isothiazoledicarboxamide, 4-amino-N3-cyclohexyl-N5-[2-(cyclopentylamino)-2-oxoethyl]-N5-phenyl- [ACD/Index Name]
4-Amino-N3-cyclohexyl-N5-[2-(cyclopentylamino)-2-oxoethyl]-N5-phenyl-1,2-thiazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
4-Amino-N3-cyclohexyl-N5-[2-(cyclopentylamino)-2-oxoethyl]-N5-phenyl-1,2-thiazole-3,5-dicarboxamide [ACD/IUPAC Name]
4-Amino-N3-cyclohexyl-N5-[2-(cyclopentylamino)-2-oxoéthyl]-N5-phényl-1,2-thiazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]

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

ASN 04121791 [DBID]
ZINC00906587 [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: 664.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.34
ACD/KOC (pH 5.5): 409.79
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.34
ACD/KOC (pH 7.4): 409.80
Polar Surface Area: 146 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 355.8±5.0 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-018  (Modified Grain method)
    Subcooled liquid VP: 5.2E-015 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):  1.759
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -19.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8858  (months      )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3796
 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):  6.93E-013 Pa (5.2E-015 mm Hg)
  Log Koa (Koawin est  ): 22.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+006 
       Octanol/air (Koa) model:  6.85E+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 =  58.1063 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.209 Hrs
   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    :  2441
      Log Koc:  3.388 

 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 = 1.828 (BCF = 67.28)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.597E+017  hours   (3.166E+016 days)
    Half-Life from Model Lake : 8.288E+018  hours   (3.453E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       3.94e-006       4.42         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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