Found 917 results

Search term: MF = 'C_{21}H_{26}N_{6}OS'
ChemSpider 2D Image | 5-(4-Morpholinyl)-8-(1-piperazinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline | C21H26N6OS

5-(4-Morpholinyl)-8-(1-piperazinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline

  • Molecular FormulaC21H26N6OS
  • Average mass410.536 Da
  • Monoisotopic mass410.188873 Da
  • ChemSpider ID920862

More details:

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

5-(4-Morpholinyl)-8-(1-piperazinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)-8-(1-pipérazinyl)-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléine [French] [ACD/IUPAC Name]
5-(4-Morpholinyl)-8-(1-piperazinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline [ACD/IUPAC Name]
5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
Pyrimido[4',5':4,5]thieno[2,3-c]isoquinoline, 1,2,3,4-tetrahydro-5-(4-morpholinyl)-8-(1-piperazinyl)- [ACD/Index Name]
374919-23-0 [RN]
4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine
5-Morpholin-4-yl-8-piperazin-1-yl-1,2,3,4-tetrahydro-7-thia-6,9,11-triaza-benzo[c]fluorene
AC1LL74R
AGN-PC-0K08DZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05421728 [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: 696.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 375.2±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 4.34
    ACD/KOC (pH 7.4): 57.38
    Polar Surface Area: 95 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 305.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  5.736
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -17.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0972
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5572  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5835
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2917
 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):  5.55E-008 Pa (4.16E-010 mm Hg)
  Log Koa (Koawin est  ): 20.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.1 
       Octanol/air (Koa) model:  9.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 385.6789 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.968 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    :  3.373E+004
      Log Koc:  4.528 

 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 = 1.608 (BCF = 40.57)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+016  hours   (7.558E+014 days)
    Half-Life from Model Lake : 1.979E+017  hours   (8.245E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       4.85e-010       0.666        1000       
   Water     6.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

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