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Search term: MF = 'C_{23}H_{31}N_{5}O_{4}S'
ChemSpider 2D Image | 4-Amino-N~5~-[1-(cyclopentylamino)-3-methyl-1-oxo-2-butanyl]-N~5~-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide | C23H31N5O4S

4-Amino-N5-[1-(cyclopentylamino)-3-methyl-1-oxo-2-butanyl]-N5-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

  • Molecular FormulaC23H31N5O4S
  • Average mass473.588 Da
  • Monoisotopic mass473.209686 Da
  • ChemSpider ID2432768

More details:

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

3,5-Isothiazoledicarboxamide, 4-amino-N5-[1-[(cyclopentylamino)carbonyl]-2-methylpropyl]-N5-(4-ethoxyphenyl)- [ACD/Index Name]
4-Amino-N5-[1-(cyclopentylamino)-3-methyl-1-oxo-2-butanyl]-N5-(4-ethoxyphenyl)-1,2-thiazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
4-Amino-N5-[1-(cyclopentylamino)-3-methyl-1-oxo-2-butanyl]-N5-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide [ACD/IUPAC Name]
4-Amino-N5-[1-(cyclopentylamino)-3-méthyl-1-oxo-2-butanyl]-N5-(4-éthoxyphényl)-1,2-thiazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]
4-amino-N'-[1-(cyclopentylcarbamoyl)-2-methyl-propyl]-N'-p-phenetyl-isothiazole-3,5-dicarboxamide

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

ASN 04059218 [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: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.3±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.37
ACD/KOC (pH 5.5): 268.62
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.37
ACD/KOC (pH 7.4): 268.62
Polar Surface Area: 169 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 360.6±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-014 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):  8.608
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -20.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0507
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2058
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3341
 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):  1.77E-012 Pa (1.33E-014 mm Hg)
  Log Koa (Koawin est  ): 22.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+006 
       Octanol/air (Koa) model:  2.21E+010 
   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 =  52.8796 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 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    :  2598
      Log Koc:  3.415 

 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 = 1.183 (BCF = 15.25)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+019  hours   (6.922E+017 days)
    Half-Life from Model Lake : 1.812E+020  hours   (7.551E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       8.02e-008       4.86         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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