ChemSpider 2D Image | 3-(4-Chlorophenyl)-7-ethyl-1-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione | C23H27ClN4O3S

3-(4-Chlorophenyl)-7-ethyl-1-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC23H27ClN4O3S
  • Average mass475.004 Da
  • Monoisotopic mass474.149231 Da
  • ChemSpider ID1444283

More details:

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

3-(4-Chlorophenyl)-7-ethyl-1-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
3-(4-Chlorophényl)-7-éthyl-1-[2-(4-morpholinyl)éthyl]-5,6,7,8-tétrahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-7-ethyl-1-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, 3-(4-chlorophenyl)-7-ethyl-5,6,7,8-tetrahydro-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
3-(4-Chloro-phenyl)-7-ethyl-1-(2-morpholin-4-yl-ethyl)-5,6,7,8-tetrahydro-1H-9-thia-1,3,7-triaza-fluorene-2,4-dione
3-(4-chlorophenyl)-7-ethyl-1-(2-morpholin-4-ylethyl)-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidine-2,4-dione
3-(4-chlorophenyl)-7-ethyl-1-[2-(morpholin-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
896849-75-5 [RN]
AC1LY2TR
AKOS005508346
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 651.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 347.7±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.55
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 41.60
    ACD/KOC (pH 7.4): 430.14
    Polar Surface Area: 85 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 354.6±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-015  (Modified Grain method)
    Subcooled liquid VP: 4.23E-012 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):  153.3
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4113  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5434
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1966
 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):  5.64E-010 Pa (4.23E-012 mm Hg)
  Log Koa (Koawin est  ): 15.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+003 
       Octanol/air (Koa) model:  1.02E+003 
   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 = 331.4110 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.237 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  5442
      Log Koc:  3.736 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.329E+013  hours   (9.702E+011 days)
    Half-Life from Model Lake :  2.54E+014  hours   (1.058E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000186        0.394        1000       
   Water     47.6            4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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