ChemSpider 2D Image | {5,6-Dimethyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl}(4-methoxyphenyl)methanone | C23H31N3O3S

{5,6-Dimethyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl}(4-methoxyphenyl)methanone

  • Molecular FormulaC23H31N3O3S
  • Average mass429.576 Da
  • Monoisotopic mass429.208618 Da
  • ChemSpider ID997295

More details:

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

{5,6-Dimethyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{5,6-Dimethyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{5,6-Diméthyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydrothiéno[2,3-d]pyrimidin-1(2H)-yl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
{5,6-Dimethyl-3-[3-(morpholin-4-yl)propyl]-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl}(4-methoxyphenyl)methanone
Methanone, [3,4-dihydro-5,6-dimethyl-3-[3-(4-morpholinyl)propyl]thieno[2,3-d]pyrimidin-1(2H)-yl](4-methoxyphenyl)- [ACD/Index Name]
(5,6-dimethyl-3-(3-morpholinopropyl)-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)(4-methoxyphenyl)methanone
[5,6-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
4-{3-[1-(4-methoxybenzoyl)-5,6-dimethyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-3-yl]propyl}morpholine
5,6-dimethyl-3-(3-morpholin-4-ylpropyl)(1,2,3,4-tetrahydrothiopheno[2,3-d]pyrimidinyl) 4-methoxyphenyl ketone
690642-05-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.73
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 16.25
ACD/KOC (pH 7.4): 190.99
Polar Surface Area: 73 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 360.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  127.6
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1272
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1115
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2233
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 460.9042 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 0.378 (BCF = 2.389)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.902E+010  hours   (1.626E+009 days)
    Half-Life from Model Lake : 4.257E+011  hours   (1.774E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000158        0.475        1000       
   Water     39.8            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 1.95e+003 hr

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