ChemSpider 2D Image | 2-[4-(2,10-Dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]ethanol | C19H26N6OS

2-[4-(2,10-Dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC19H26N6OS
  • Average mass386.514 Da
  • Monoisotopic mass386.188873 Da
  • ChemSpider ID21361002

More details:

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

1-Piperazineethanol, 4-(8,9,10,11-tetrahydro-2,10-dimethyl[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)- [ACD/Index Name]
2-[4-(2,10-Dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(2,10-Dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(2,10-Diméthyl-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-(2,10-dimethyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl)ethanol
2-[4-(2,10-dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl]ethanol
2-[4-(2,9-Dimethyl-7,8,9,10-tetrahydro-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluoren-4-yl)-piperazin-1-yl]-ethanol
951959-05-0 [RN]

    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: 1.788
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 2.72
    ACD/KOC (pH 5.5): 23.80
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 80.04
    ACD/KOC (pH 7.4): 701.13
    Polar Surface Area: 98 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 64.7±7.0 dyne/cm
    Molar Volume: 252.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  3.099
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9071.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7708  (months      )
   Biowin4 (Primary Survey Model) :   2.6379  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3059
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3844
 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):  4.89E-010 Pa (3.67E-012 mm Hg)
  Log Koa (Koawin est  ): 17.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+003 
       Octanol/air (Koa) model:  8.17E+004 
   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 = 330.5300 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.299 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    :  3.18E+004
      Log Koc:  4.502 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+012  hours   (2.16E+011 days)
    Half-Life from Model Lake : 5.656E+013  hours   (2.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000403        0.777        1000       
   Water     9.33            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.763           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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