ChemSpider 2D Image | 2-{[5,6-Dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-methoxyethyl)-4(3H)-quinazolinone | C24H27N5O3S2

2-{[5,6-Dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-methoxyethyl)-4(3H)-quinazolinone

  • Molecular FormulaC24H27N5O3S2
  • Average mass497.633 Da
  • Monoisotopic mass497.155518 Da
  • ChemSpider ID4027934

More details:

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

2-{[5,6-Dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-methoxyethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-{[5,6-Dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-methoxyethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-{[5,6-Diméthyl-2-(4-morpholinylméthyl)thiéno[2,3-d]pyrimidin-4-yl]sulfanyl}-3-(2-méthoxyéthyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[[5,6-dimethyl-2-(4-morpholinylmethyl)thieno[2,3-d]pyrimidin-4-yl]thio]-3-(2-methoxyethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±34.3 °C
Index of Refraction: 1.710
Molar Refractivity: 136.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.63
ACD/KOC (pH 5.5): 1274.95
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.25
ACD/KOC (pH 7.4): 1329.23
Polar Surface Area: 134 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 348.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-016  (Modified Grain method)
    Subcooled liquid VP: 6.87E-013 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):  5.62
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3300.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.818E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -20.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0699
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6234  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4853
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9614
 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):  9.16E-011 Pa (6.87E-013 mm Hg)
  Log Koa (Koawin est  ): 22.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+004 
       Octanol/air (Koa) model:  1.33E+010 
   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 = 387.1364 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.892 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    :  1.278E+004
      Log Koc:  4.107 

 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 = 1.212 (BCF = 16.29)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.603E+018  hours   (4.001E+017 days)
    Half-Life from Model Lake : 1.048E+020  hours   (4.365E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.14e-009       0.663        1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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