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Search term: MF = 'C_{21}H_{28}N_{4}O_{2}S'
ChemSpider 2D Image | [1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl](1-piperidinyl)methanone | C21H28N4O2S

[1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl](1-piperidinyl)methanone

  • Molecular FormulaC21H28N4O2S
  • Average mass400.538 Da
  • Monoisotopic mass400.193298 Da
  • ChemSpider ID2252992

More details:

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

[1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isochinolin-2-yl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[1-Amino-5-(4-morpholinyl)-6,7,8,9-tétrahydrothiéno[2,3-c]isoquinoléin-2-yl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl](1-piperidinyl)methanone [ACD/IUPAC Name]
Methanone, [1-amino-6,7,8,9-tetrahydro-5-(4-morpholinyl)thieno[2,3-c]isoquinolin-2-yl]-1-piperidinyl- [ACD/Index Name]
(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)-piperidin-1-ylmethanone
[1-amino-5-(morpholin-4-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl](piperidin-1-yl)methanone
5-(4-morpholinyl)-2-(1-piperidinylcarbonyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-1-amine
799810-97-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 683.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.2±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.14
    ACD/KOC (pH 5.5): 18.11
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 70.37
    ACD/KOC (pH 7.4): 595.03
    Polar Surface Area: 100 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 303.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  2.884
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4176.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -17.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0900
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4883
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9054
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (Koawin est  ): 21.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  7.48E+008 
   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 = 308.6022 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.955 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    :  9.259E+004
      Log Koc:  4.967 

 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 = 2.025 (BCF = 106)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.215E+016  hours   (1.756E+015 days)
    Half-Life from Model Lake : 4.598E+017  hours   (1.916E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       3.04e-010       0.832        1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.574           3.89e+004    0          
     Persistence Time: 7.64e+003 hr

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