ChemSpider 2D Image | 1-(2-Fluorobenzyl)-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one | C22H16FN3OS

1-(2-Fluorobenzyl)-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one

  • Molecular FormulaC22H16FN3OS
  • Average mass389.445 Da
  • Monoisotopic mass389.099823 Da
  • ChemSpider ID4365593

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

1-(2-Fluorobenzyl)-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one [ACD/IUPAC Name]
Spiro[3H-indole-3,2'(3'H)-[1,3,4]thiadiazol]-2(1H)-one, 1-[(2-fluorophenyl)methyl]-5'-phenyl- [ACD/Index Name]
(2R)-1'-[(2-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
(3R)-1-(2-Fluorobenzyl)-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one [ACD/IUPAC Name]
(3S)-1-(2-Fluorobenzyl)-5'-phenyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one [ACD/IUPAC Name]
1-(2-fluorobenzyl)-5'-phenyl-1,2',3,3'-tetrahydrospiro(2H-indole-3,2'-[1,3,4]-thiadiazole)-2-one
1'-[(2-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
640261-02-5 [RN]
AC1NQCOJ
AGN-PC-0K8K6K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/41729476 [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: 632.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±34.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 714.70
    ACD/KOC (pH 5.5): 3842.21
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 714.70
    ACD/KOC (pH 7.4): 3842.23
    Polar Surface Area: 70 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 284.3±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.0872
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.026E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6873  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1837
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0958
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  470 
   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 =  90.6965 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 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    :  1.162E+006
      Log Koc:  6.065 

 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 = 3.457 (BCF = 2866)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.599E+008  hours   (1.5E+007 days)
    Half-Life from Model Lake : 3.927E+009  hours   (1.636E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0115          2.83         1000       
   Water     2.73            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  30.9            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

    Click to predict properties on the Chemicalize site


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