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Search term: MF = 'C_{20}H_{29}N_{5}O_{3}S_{2}'
ChemSpider 2D Image | 4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide | C20H29N5O3S2

4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide

  • Molecular FormulaC20H29N5O3S2
  • Average mass451.606 Da
  • Monoisotopic mass451.171173 Da
  • ChemSpider ID3565372

More details:

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

4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamid [German] [ACD/IUPAC Name]
4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-methyl-1-piperazinyl)propyl]benzamide [ACD/IUPAC Name]
4-[(5,5-Dioxydo-3a,4,6,6a-tétrahydrothiéno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-méthyl-1-pipérazinyl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[3-(4-methyl-1-piperazinyl)propyl]-4-[(3a,4,6,6a-tetrahydro-5,5-dioxidothieno[3,4-d]thiazol-2-yl)amino]- [ACD/Index Name]
4-(5,5-Dioxo-4,5,6,6a-tetrahydro-3aH-5λ*6*-thieno[3,4-d]thiazol-2-ylamino)-N-[3-(4-methyl-piperazin-1-yl)-propyl]-benzamide
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

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: 1.708
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 128 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 307.2±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-015  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  92.96
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0248e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.149E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -24.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0984
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7172  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5073
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1838
 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):  8.11E-010 Pa (6.08E-012 mm Hg)
  Log Koa (Koawin est  ): 24.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E+003 
       Octanol/air (Koa) model:  3.03E+011 
   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 = 260.9438 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.513 Min
   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    :  2.008E+004
      Log Koc:  4.303 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.464E+022  hours   (3.527E+021 days)
    Half-Life from Model Lake : 9.234E+023  hours   (3.847E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.82e-014       0.984        1000       
   Water     53.4            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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