ChemSpider 2D Image | R59949 | C28H25F2N3OS

R59949

  • Molecular FormulaC28H25F2N3OS
  • Average mass489.579 Da
  • Monoisotopic mass489.168640 Da
  • ChemSpider ID571463

More details:

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

120166-69-0 [RN]
3-(2-{4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl}ethyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(2-{4-[Bis(4-fluorophényl)méthylène]-1-pipéridinyl}éthyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-{4-[Bis(4-fluorophenyl)methylene]piperidin-1-yl}ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
3-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
3-(2-{4-[BIS(4-FLUOROPHENYL)METHYLIDENE]PIPERIDIN-1-YL}ETHYL)-2-SULFANYLIDENE-1H-QUINAZOLIN-4-ONE
3-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
3-(2-{4-[Bis(4-fluorphenyl)methylen]-1-piperidinyl}ethyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-[2-[4-(bis(4-Fluorophenyl)methylene)-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-4(1H)-quinazolinone
3-[2-[4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-4(1H)-quinazolinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D5794_SIGMA [DBID]
MLS000069510 [DBID]
R 59949 [DBID]
R-59949 [DBID]
SMR000058550 [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: 637.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 136.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 25.34
ACD/KOC (pH 5.5): 63.18
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1199.85
ACD/KOC (pH 7.4): 2991.34
Polar Surface Area: 68 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 358.3±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.01154
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.648E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2648
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9478
 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-010 Pa (1.23E-012 mm Hg)
  Log Koa (Koawin est  ): 18.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+004 
       Octanol/air (Koa) model:  2.43E+006 
   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 = 273.5390 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.154 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  1.213E+006
      Log Koc:  6.084 

 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 = 3.682 (BCF = 4804)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+012  hours   (4.461E+010 days)
    Half-Life from Model Lake : 1.168E+013  hours   (4.867E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.000145        0.0251       1000       
   Water     2.22            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

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