ChemSpider 2D Image | 8,8-Dimethyl-N-[2-(4-morpholinyl)ethyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine | C20H25N5O2S

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

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID914611

More details:

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

8,8-Dimethyl-N-[2-(4-morpholinyl)ethyl]-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-[2-(4-morpholinyl)ethyl]-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-[2-(4-morpholinyl)éthyl]-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]
8,8-dimethyl-N-[2-(morpholin-4-yl)ethyl]-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
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-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
(8,8-Dimethyl-8,9-dihydro-6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-yl)-(2-morpholin-4-yl-ethyl)-amine
372499-37-1 [RN]
8,8-dimethyl-N-(2-morpholinoethyl)-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
AC1LLR90
AGN-PC-0K045A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04056924 [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: 633.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.1±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 2.12
    ACD/KOC (pH 5.5): 27.52
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 27.51
    ACD/KOC (pH 7.4): 356.58
    Polar Surface Area: 101 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 303.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  292.9
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8602
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6148  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5983
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6315
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 19.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  6.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0361 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1207
      Log Koc:  3.082 

 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 = 0.130 (BCF = 1.348)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+017  hours   (4.168E+015 days)
    Half-Life from Model Lake : 1.091E+018  hours   (4.546E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.31e-011       1.47         1000       
   Water     46              4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr

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