ChemSpider 2D Image | MFCD02654683 | C16H15N3S

MFCD02654683

  • Molecular FormulaC16H15N3S
  • Average mass281.375 Da
  • Monoisotopic mass281.098663 Da
  • ChemSpider ID643800

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

6-PHENYL-4-(1-PYRROLIDINYL)THIENO(2,3-D)PYRIMIDINE
6-Phenyl-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
6-Phenyl-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
6-Phényl-4-(1-pyrrolidinyl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
6-Phenyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine
MFCD02654683
Thieno[2,3-d]pyrimidine, 6-phenyl-4-(1-pyrrolidinyl)- [ACD/Index Name]
1-{6-phenylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine
378196-88-4 [RN]
6-phenyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15539156 [DBID]
Maybridge2_000543 [DBID]
ZINC00160542 [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: 484.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±27.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 350.64
    ACD/KOC (pH 5.5): 2291.68
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 359.33
    ACD/KOC (pH 7.4): 2348.49
    Polar Surface Area: 57 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 219.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  1.362
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.1961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1687
 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):  0.000118 Pa (8.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8716 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.813E+004
      Log Koc:  4.682 

 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 = 2.963 (BCF = 918.3)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.681E+006  hours   (2.784E+005 days)
    Half-Life from Model Lake : 7.288E+007  hours   (3.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00204         1.17         1000       
   Water     9.39            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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