ChemSpider 2D Image | 2-[(4-Aminobutanoyl)amino]-N-{4-[(3-aminopropyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazole-4-carboxamide | C15H21N7O3S2

2-[(4-Aminobutanoyl)amino]-N-{4-[(3-aminopropyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazole-4-carboxamide

  • Molecular FormulaC15H21N7O3S2
  • Average mass411.502 Da
  • Monoisotopic mass411.114716 Da
  • ChemSpider ID130558

More details:

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

2-[(4-Aminobutanoyl)amino]-N-{4-[(3-aminopropyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazol-4-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Aminobutanoyl)amino]-N-{4-[(3-aminopropyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazole-4-carboxamide [ACD/IUPAC Name]
2-[(4-Aminobutanoyl)amino]-N-{4-[(3-aminopropyl)carbamoyl]-1,3-thiazol-2-yl}-1,3-thiazole-4-carboxamide [French] [ACD/IUPAC Name]
4-Thiazolecarboxamide, 2-[(4-amino-1-oxobutyl)amino]-N-[4-[[(3-aminopropyl)amino]carbonyl]-2-thiazolyl]- [ACD/Index Name]
127942-31-8 [RN]
2-[2-(4-AMINOBUTANAMIDO)-1,3-THIAZOLE-4-AMIDO]-N-(3-AMINOPROPYL)-1,3-THIAZOLE-4-CARBOXAMIDE
4-Thiazolecarboxamide, 2-((4-amino-1-oxobutyl)amino)-N-(4-(((3-aminopr opyl)amino)carbonyl)-2-thiazo
4-Thiazolecarboxamide, 2-((4-amino-1-oxobutyl)amino)-N-(4-(((3-aminopropyl)amino)carbonyl)-2-thiazolyl)-
4-Thiazolecarboxamide,2-[(4-amino-1-oxobutyl)amino]-N-[4-[[(3-aminopropyl)amino]carbonyl]-2-thiazolyl]-
Netropsin (Thia-Nt)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS157416 [DBID]
AIDS-157416 [DBID]
NCI60_013407 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -4.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 280.5±3.0 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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-018  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  512.6
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.412E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -29.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4898
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.9569  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2473
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5479
 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):  1.16E-012 Pa (8.7E-015 mm Hg)
  Log Koa (Koawin est  ): 30.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+006 
       Octanol/air (Koa) model:  1.22E+018 
   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 =  80.9507 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 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    :  1549
      Log Koc:  3.190 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+028  hours   (1.486E+027 days)
    Half-Life from Model Lake : 3.891E+029  hours   (1.621E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.01e-016       3.17         1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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