ChemSpider 2D Image | 4-Amino-N~5~-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N~5~-[2-(dimethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide | C23H32N6O4S

4-Amino-N5-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N5-[2-(dimethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID568153

More details:

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

3,5-Isothiazoledicarboxamide, 4-amino-N5-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N5-[2-(dimethylamino)ethyl]- [ACD/Index Name]
4-Amino-N5-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N5-[2-(dimethylamino)ethyl]-1,2-thiazol-3,5-dicarboxamid [German] [ACD/IUPAC Name]
4-Amino-N5-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N5-[2-(dimethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide [ACD/IUPAC Name]
4-Amino-N5-[2-(cyclopentylamino)-1-(4-méthoxyphényl)-2-oxoéthyl]-N5-[2-(diméthylamino)éthyl]-1,2-thiazole-3,5-dicarboxamide [French] [ACD/IUPAC Name]
4-amino-5-N-[(cyclopentylcarbamoyl)(4-methoxyphenyl)methyl]-5-N-[2-(dimethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[[cyclopentylcarbamoyl-(4-methoxy-phenyl)-methyl]-(2-dimethylamino-ethyl)-amide]

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

ASN 03438206 [DBID]
MLS000033314 [DBID]
SMR000002358 [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: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.72
Polar Surface Area: 172 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 366.3±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  254.5
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5111e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -25.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8383
   Biowin2 (Non-Linear Model)     :   0.9057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1943
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0182
 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):  5.68E-013 Pa (4.26E-015 mm Hg)
  Log Koa (Koawin est  ): 26.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+006 
       Octanol/air (Koa) model:  4.38E+013 
   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 = 151.8152 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 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    :  1495
      Log Koc:  3.175 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+024  hours   (9.647E+022 days)
    Half-Life from Model Lake : 2.526E+025  hours   (1.052E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.84e-012       1.69         1000       
   Water     50.9            4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

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