ChemSpider 2D Image | 4-(Ethylsulfanyl)-2-phenyl-6-(1-pyrrolidinyl)pyrimidine | C16H19N3S

4-(Ethylsulfanyl)-2-phenyl-6-(1-pyrrolidinyl)pyrimidine

  • Molecular FormulaC16H19N3S
  • Average mass285.407 Da
  • Monoisotopic mass285.129974 Da
  • ChemSpider ID744878

More details:

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

4-(Ethylsulfanyl)-2-phenyl-6-(1-pyrrolidinyl)pyrimidin [German] [ACD/IUPAC Name]
4-(Ethylsulfanyl)-2-phenyl-6-(1-pyrrolidinyl)pyrimidine [ACD/IUPAC Name]
4-(Éthylsulfanyl)-2-phényl-6-(1-pyrrolidinyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-(ethylthio)-2-phenyl-6-(1-pyrrolidinyl)- [ACD/Index Name]
4-(ETHYLSULFANYL)-2-PHENYL-6-(PYRROLIDIN-1-YL)PYRIMIDINE
4-(ethylthio)-2-phenyl-6-pyrrolidino-pyrimidine
4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine
724740-22-1 [RN]
AC1LGV36
AGN-PC-0JX1CE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42237955 [DBID]
MLS000325026 [DBID]
SMR000161760 [DBID]
ZINC00387271 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.8±25.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 84.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1587.54
    ACD/KOC (pH 5.5): 6682.67
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1688.72
    ACD/KOC (pH 7.4): 7108.59
    Polar Surface Area: 54 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 235.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-006 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):  3.183
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.627E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -6.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5345
   Biowin2 (Non-Linear Model)     :   0.1873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.9431 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7554
      Log Koc:  3.878 

 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 = 2.610 (BCF = 407.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+005  hours   (9883 days)
    Half-Life from Model Lake : 2.588E+006  hours   (1.078E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0218          1.17         1000       
   Water     13              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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