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Search term: CWPSTLMYCFZOCS-UHFFFAOYAA (Found by InChIKey (full match))

ChemSpider 2D Image | (4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone | C20H19FN4OS

(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

  • Molecular FormulaC20H19FN4OS
  • Average mass382.454 Da
  • Monoisotopic mass382.126373 Da
  • ChemSpider ID2088399

More details:






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

(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone [ACD/IUPAC Name]
(4-Fluorophényl)[4-(3-phényl-1,2,4-thiadiazol-5-yl)-1,4-diazépan-1-yl]méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[hexahydro-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H-1,4-diazepin-1-yl]- [ACD/Index Name]
5-{4-[(4-fluorophenyl)carbonyl]-1,4-diazepan-1-yl}-3-phenyl-1,2,4-thiadiazole

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

Maybridge3_002035 [DBID]
ZINC01029199 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 143.73
ACD/KOC (pH 5.5): 1169.85
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.76
ACD/KOC (pH 7.4): 1349.21
Polar Surface Area: 78 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 292.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.67E-009 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):  1.42
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1115
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1939
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0474
 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):  6.23E-007 Pa (4.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82 
       Octanol/air (Koa) model:  2.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5153 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+004
      Log Koc:  4.205 

 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 = 2.403 (BCF = 253.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.032E+011  hours   (1.68E+010 days)
    Half-Life from Model Lake : 4.398E+012  hours   (1.833E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       1.36e-006       4.8          1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

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