ChemSpider 2D Image | 2-[4-(7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)-1-piperazinyl]ethanol | C17H21N5OS

2-[4-(7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC17H21N5OS
  • Average mass343.447 Da
  • Monoisotopic mass343.146667 Da
  • ChemSpider ID818750

More details:

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

1-Piperazineethanol, 4-(7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)- [ACD/Index Name]
2-[4-(7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(7,9-Diméthylpyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
2-[4-(7,9-dimethylpyrido[2,3]thieno[2,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
2-[4-(7,9-dimethylpyrimidino[4',5'-5,4]thiopheno[2,3-b]pyridin-4-yl)piperazinyl]ethan-1-ol
708995-15-7 [RN]

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

BAS 08139525 [DBID]
MLS000064783 [DBID]
SMR000077646 [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: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 298.2±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.20
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 9.69
    ACD/KOC (pH 7.4): 155.30
    Polar Surface Area: 94 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 68.7±3.0 dyne/cm
    Molar Volume: 257.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  857.4
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4319e+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 :   8.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -17.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2870
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7499  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0745
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9023
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 18.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  6.21E+005 
   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 = 137.2025 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 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    :  882.5
      Log Koc:  2.946 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+016  hours   (5.493E+014 days)
    Half-Life from Model Lake : 1.438E+017  hours   (5.993E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.09e-009       1.87         1000       
   Water     48              4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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