ChemSpider 2D Image | (4-Fluorophenyl){4-[3-(4-fluorophenyl)[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone | C22H17F2N5OS

(4-Fluorophenyl){4-[3-(4-fluorophenyl)[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone

  • Molecular FormulaC22H17F2N5OS
  • Average mass437.465 Da
  • Monoisotopic mass437.112183 Da
  • ChemSpider ID1211931

More details:

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

(4-Fluorophenyl){4-[3-(4-fluorophenyl)[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Fluorophényl){4-[3-(4-fluorophényl)[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl){4-[3-(4-fluorphenyl)[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[4-[3-(4-fluorophenyl)isothiazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]- [ACD/Index Name]

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

ASN 06352719 [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: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.57
ACD/KOC (pH 5.5): 1092.96
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.95
ACD/KOC (pH 7.4): 1096.33
Polar Surface Area: 90 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 306.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.138
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -16.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0758
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1456
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 20.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  1.04E+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 = 136.2960 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  9.751E+005
      Log Koc:  5.989 

 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 = 2.182 (BCF = 152)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.839E+015  hours   (1.6E+014 days)
    Half-Life from Model Lake : 4.188E+016  hours   (1.745E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       6.83e-009       1.88         1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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