ChemSpider 2D Image | 8,8-Dimethyl-N-[3-(4-morpholinyl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine | C21H27N5O2S

8,8-Dimethyl-N-[3-(4-morpholinyl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine

  • Molecular FormulaC21H27N5O2S
  • Average mass413.536 Da
  • Monoisotopic mass413.188538 Da
  • ChemSpider ID1532816

More details:

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

8,8-Dimethyl-N-[3-(4-morpholinyl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
8,8-Dimethyl-N-[3-(4-morpholinyl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
8,8-Diméthyl-N-[3-(4-morpholinyl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
8H-Pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine, 7,10-dihydro-8,8-dimethyl-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
8,8-dimethyl-N-(3-morpholinopropyl)-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
8,8-dimethyl-N-[3-(morpholin-4-yl)propyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
848746-44-1 [RN]

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

BAS 12411440 [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: 642.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 118.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.44
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 29.71
    ACD/KOC (pH 7.4): 340.71
    Polar Surface Area: 101 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 320.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  91.24
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.322E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -18.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8669
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3771  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5945  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5906
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6055
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 19.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4491 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2226
      Log Koc:  3.347 

 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 = 0.508 (BCF = 3.221)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.681E+016  hours   (3.201E+015 days)
    Half-Life from Model Lake :  8.38E+017  hours   (3.492E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.16e-011       1.45         1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.16e+003 hr

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