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Search term: MF = 'C_{21}H_{21}N_{3}OS'
ChemSpider 2D Image | 4-{2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}morpholine | C21H21N3OS

4-{2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}morpholine

  • Molecular FormulaC21H21N3OS
  • Average mass363.476 Da
  • Monoisotopic mass363.140533 Da
  • ChemSpider ID1213892

More details:

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

4-{2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}morpholin [German] [ACD/IUPAC Name]
4-{2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}morpholine [ACD/IUPAC Name]
4-{2-Phényl-6-[(phénylsulfanyl)méthyl]-4-pyrimidinyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[2-phenyl-6-[(phenylthio)methyl]-4-pyrimidinyl]- [ACD/Index Name]
(6-morpholino-2-phenyl-4-pyrimidinyl)methyl phenyl sulfide
303147-15-1 [RN]
4-(2-PHENYL-6-[(PHENYLSULFANYL)METHYL]-4-PYRIMIDINYL)MORPHOLINE
4-[2-Phenyl-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
4-{2-phenyl-6-[(phenylsulfanyl)methyl]pyrimidin-4-yl}morpholine
MFCD00793466 [MDL number]

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

Bionet1_002175 [DBID]
ZINC01383040 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 566.63
    ACD/KOC (pH 5.5): 2418.61
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1572.69
    ACD/KOC (pH 7.4): 6712.94
    Polar Surface Area: 64 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 284.1±5.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  2.898
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2781
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1765  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3390
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5968
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6879 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.653E+004
      Log Koc:  4.218 

 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 = 2.229 (BCF = 169.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+010  hours   (8.103E+008 days)
    Half-Life from Model Lake : 2.121E+011  hours   (8.839E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2e-005          1.49         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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