ChemSpider 2D Image | 2-(4-Methoxyphenyl)-7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine | C22H29N3O3S

2-(4-Methoxyphenyl)-7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

  • Molecular FormulaC22H29N3O3S
  • Average mass415.549 Da
  • Monoisotopic mass415.192963 Da
  • ChemSpider ID4092776

More details:

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

2-(4-Methoxyphenyl)-7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-7,7-diméthyl-4-{[2-(4-morpholinyl)éthyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Pyrano[4,3-d]pyrimidine, 7,8-dihydro-2-(4-methoxyphenyl)-7,7-dimethyl-4-[[2-(4-morpholinyl)ethyl]thio]- [ACD/Index Name]
2-(4-methoxyphenyl)-7,7-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine
2-(4-methoxyphenyl)-7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]thio}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
2-(4-methoxyphenyl)-7,7-dimethyl-4-{[2-(morpholin-4-yl)ethyl]sulfanyl}-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
902037-77-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 115.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 33.95
    ACD/KOC (pH 5.5): 273.68
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 163.39
    ACD/KOC (pH 7.4): 1317.23
    Polar Surface Area: 82 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 331.2±5.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  42.78
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3476
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2427
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0871
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  1.39E+004 
   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 = 194.3727 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3787
      Log Koc:  3.578 

 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 = 1.794 (BCF = 62.23)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+012  hours   (6.622E+010 days)
    Half-Life from Model Lake : 1.734E+013  hours   (7.224E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.72e-007       1.32         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

    Click to predict properties on the Chemicalize site


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