ChemSpider 2D Image | 5,6-Dimethyl-2-[(2-methylbenzyl)sulfanyl]-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one | C23H29N3O2S2

5,6-Dimethyl-2-[(2-methylbenzyl)sulfanyl]-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID12791994

More details:






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

5,6-Dimethyl-2-[(2-methylbenzyl)sulfanyl]-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5,6-Dimethyl-2-[(2-methylbenzyl)sulfanyl]-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5,6-Diméthyl-2-[(2-méthylbenzyl)sulfanyl]-3-[3-(4-morpholinyl)propyl]thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl-2-[[(2-methylphenyl)methyl]thio]-3-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-3-(3-morpholin-4-yl-propyl)-3H-thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-[(2-methylbenzyl)sulfanyl]-3-[3-(morpholin-4-yl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one
5,6-dimethyl-2-[(2-methylbenzyl)thio]-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one
5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-[(2-methylphenyl)methylthio]-3-(3-morpholin-4-ylpropyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
C23H29N3O2S2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 628.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 14.16
ACD/KOC (pH 5.5): 75.12
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 445.87
ACD/KOC (pH 7.4): 2364.58
Polar Surface Area: 99 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 345.0±7.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  0.1167
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3579
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2357
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9704
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 20.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  1.44E+008 
   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 = 205.7224 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   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    :  1.863E+005
      Log Koc:  5.270 

 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 = 3.038 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+014  hours   (1.701E+013 days)
    Half-Life from Model Lake : 4.455E+015  hours   (1.856E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       6.94e-008       1.25         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr




                    

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