ChemSpider 2D Image | N,N-Diethyl-5-(4-morpholinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine | C21H27N5OS

N,N-Diethyl-5-(4-morpholinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine

  • Molecular FormulaC21H27N5OS
  • Average mass397.537 Da
  • Monoisotopic mass397.193634 Da
  • ChemSpider ID912422

More details:

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

N,N-Diethyl-5-(4-morpholinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin-8-amin [German] [ACD/IUPAC Name]
N,N-Diéthyl-5-(4-morpholinyl)-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléin-8-amine [French] [ACD/IUPAC Name]
N,N-Diethyl-5-(4-morpholinyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine [ACD/IUPAC Name]
N,N-diethyl-5-(morpholin-4-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
Pyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine, N,N-diethyl-1,2,3,4-tetrahydro-5-(4-morpholinyl)- [ACD/Index Name]
371202-76-5 [RN]
diethyl(5-morpholin-4-yl(1,2,3,4-tetrahydroisoquinolino[4',3'-5,4]thiopheno[2,3-e]pyrimidin-8-yl))amine
Diethyl-(5-morpholin-4-yl-1,2,3,4-tetrahydro-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
N,N-diethyl-5-morpholino-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine

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

ChemDiv1_023354 [DBID]
EU-0007884 [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: 631.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 336.0±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 171.97
    ACD/KOC (pH 5.5): 981.48
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 562.25
    ACD/KOC (pH 7.4): 3208.89
    Polar Surface Area: 83 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 308.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-009 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):  0.02867
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.529 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5326  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5574
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0961
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 18.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  2.81E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.6497 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.873 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.917E+004
      Log Koc:  4.465 

 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 = 2.847 (BCF = 702.8)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+012  hours   (5.578E+010 days)
    Half-Life from Model Lake :  1.46E+013  hours   (6.085E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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-007       0.862        1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr

    Click to predict properties on the Chemicalize site


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