ChemSpider 2D Image | N-(3-Methoxypropyl)-5-(4-morpholinyl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine | C20H26N6O2S

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

  • Molecular FormulaC20H26N6O2S
  • Average mass414.524 Da
  • Monoisotopic mass414.183807 Da
  • ChemSpider ID3526488

More details:

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

[1,2,3]Triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine, 1,2,3,4-tetrahydro-N-(3-methoxypropyl)-5-(4-morpholinyl)- [ACD/Index Name]
N-(3-Methoxypropyl)-5-(4-morpholinyl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isochinolin-8-amin [German] [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-5-(4-morpholinyl)-1,2,3,4-tétrahydro[1,2,3]triazino[4',5':4,5]thiéno[2,3-c]isoquinoléin-8-amine [French] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-5-(4-morpholinyl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine [ACD/IUPAC Name]
(3-Methoxy-propyl)-(5-morpholin-4-yl-1,2,3,4-tetrahydro-7-thia-6,9,10,11-tetraaza-benzo[c]fluoren-8-yl)-amine
587005-18-3 [RN]
N-(3-methoxypropyl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
N-(3-methoxypropyl)-5-morpholino-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine

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

BAS 12457950 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 702.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 378.9±35.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.11
    ACD/KOC (pH 5.5): 232.62
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.60
    ACD/KOC (pH 7.4): 270.99
    Polar Surface Area: 114 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 305.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  2.237
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  815.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -17.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6288
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5122  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6780  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6385
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3553
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 19.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  5.62E+006 
   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 = 302.4850 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.459 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    :  6775
      Log Koc:  3.831 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.99E+015  hours   (2.496E+014 days)
    Half-Life from Model Lake : 6.535E+016  hours   (2.723E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       5.62e-009       0.849        1000       
   Water     16.6            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  0.0992          3.89e+004    0          
     Persistence Time: 3.85e+003 hr

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