ChemSpider 2D Image | 2-{[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-[(2-methoxyethyl)carbamoyl]acetamide | C18H17FN4O4S

2-{[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-[(2-methoxyethyl)carbamoyl]acetamide

  • Molecular FormulaC18H17FN4O4S
  • Average mass404.415 Da
  • Monoisotopic mass404.095459 Da
  • ChemSpider ID1576213

More details:

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

2-{[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-[(2-methoxyethyl)carbamoyl]acetamide [ACD/IUPAC Name]
2-{[5-(4-Fluorophényl)thiéno[2,3-d]pyrimidin-4-yl]oxy}-N-[(2-méthoxyéthyl)carbamoyl]acétamide [French] [ACD/IUPAC Name]
2-{[5-(4-Fluorphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-[(2-methoxyethyl)carbamoyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2-methoxyethyl)amino]carbonyl]- [ACD/Index Name]

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

ZINC02639839 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.10
ACD/KOC (pH 5.5): 506.11
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.82
ACD/KOC (pH 7.4): 490.63
Polar Surface Area: 131 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 293.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-015  (Modified Grain method)
    Subcooled liquid VP: 2.52E-012 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):  32.64
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.347E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4704
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8317  (months      )
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1827
 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):  3.36E-010 Pa (2.52E-012 mm Hg)
  Log Koa (Koawin est  ): 18.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+003 
       Octanol/air (Koa) model:  4.32E+005 
   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 = 112.4329 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1300
      Log Koc:  3.114 

 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 = 1.054 (BCF = 11.31)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+014  hours   (1.851E+013 days)
    Half-Life from Model Lake : 4.847E+015  hours   (2.02E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.22e-005       2.28         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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