ChemSpider 2D Image | N-Benzyl-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine | C25H27N5O2S

N-Benzyl-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

  • Molecular FormulaC25H27N5O2S
  • Average mass461.579 Da
  • Monoisotopic mass461.188538 Da
  • ChemSpider ID935886

More details:

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

2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine, 1,4-dihydro-2,2-dimethyl-5-(4-morpholinyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amin [German] [ACD/IUPAC Name]
N-Benzyl-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine [ACD/IUPAC Name]
N-Benzyl-2,2-diméthyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-amine [French] [ACD/IUPAC Name]
N-benzyl-2,2-dimethyl-5-(morpholin-4-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
312626-08-7 [RN]
AC1LM5IB
AGN-PC-0K0HJ5
Benzyl-(2,2-dimethyl-5-morpholin-4-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
CCG-3301
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00338315 [DBID]
BIM-0013795.P001 [DBID]
CBMicro_014053 [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: 708.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.5±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 133.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 316.70
    ACD/KOC (pH 5.5): 1870.18
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 509.64
    ACD/KOC (pH 7.4): 3009.53
    Polar Surface Area: 101 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 346.6±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-011 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):  0.08104
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -18.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7617
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2929  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8543
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 21.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  1.07E+009 
   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 = 293.4236 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.246 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    :  3.428E+004
      Log Koc:  4.535 

 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 = 2.078 (BCF = 119.7)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.517E+016  hours   (2.299E+015 days)
    Half-Life from Model Lake : 6.019E+017  hours   (2.508E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       1.3e-009        0.875        1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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