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ChemSpider 2D Image | 1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone | C24H22FN3OS2

1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

  • Molecular FormulaC24H22FN3OS2
  • Average mass451.579 Da
  • Monoisotopic mass451.118835 Da
  • ChemSpider ID1780503

More details:

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

1-[1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-[1-(3-Fluorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-[(2-méthyl-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-[1-(3-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[(6,7-dihydro-2-methyl-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)thio]-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-({10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl}sulfanyl)ethan-1-one
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methyl(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-ylthio))ethan-1-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.711
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17373.46
ACD/KOC (pH 5.5): 37712.11
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17375.75
ACD/KOC (pH 7.4): 37717.08
Polar Surface Area: 101 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 322.9±7.0 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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  0.002276
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.920E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0028
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4859
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 20.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  2.37E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.8689 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.340 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+006
      Log Koc:  6.343 

 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 = 3.695 (BCF = 4954)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.776E+012  hours   (3.24E+011 days)
    Half-Life from Model Lake : 8.483E+013  hours   (3.535E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       1.87e-006       0.711        1000       
   Water     0.7             4.32e+003    1000       
   Soil      54.1            8.64e+003    1000       
   Sediment  45.2            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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