ChemSpider 2D Image | MFCD01917269 | C17H17N3OS

MFCD01917269

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID604591

More details:






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

5-(4-METHYLPHENYL)-4-(4-MORPHOLINYL)THIENO(2,3-D)PYRIMIDINE
5-(4-Methylphenyl)-4-(4-morpholinyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-4-(4-morpholinyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5-(4-Méthylphényl)-4-(4-morpholinyl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5-(4-methylphenyl)-4-morpholinothieno[2,3-d]pyrimidine
MFCD01917269
Thieno[2,3-d]pyrimidine, 5-(4-methylphenyl)-4-(4-morpholinyl)- [ACD/Index Name]
307511-69-9 [RN]
4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
4-Morpholin-4-yl-5-p-tolyl-thieno[2,3-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37296018 [DBID]
ZINC00066601 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 521.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 122.82
ACD/KOC (pH 5.5): 1017.85
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.35
ACD/KOC (pH 7.4): 1287.47
Polar Surface Area: 66 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 244.3±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-007 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):  3.677
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1106 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1013
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.0322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9204
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1074 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.592 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7986
      Log Koc:  3.902 

 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 = 2.417 (BCF = 261.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.225E+008  hours   (3.01E+007 days)
    Half-Life from Model Lake : 7.882E+009  hours   (3.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       4.82e-005       0.92         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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