ChemSpider 2D Image | 2-{[4-(4-Fluorophenyl)-1-phthalazinyl]sulfanyl}-N-phenylacetamide | C22H16FN3OS

2-{[4-(4-Fluorophenyl)-1-phthalazinyl]sulfanyl}-N-phenylacetamide

  • Molecular FormulaC22H16FN3OS
  • Average mass389.445 Da
  • Monoisotopic mass389.099823 Da
  • ChemSpider ID4916612

More details:

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

2-{[4-(4-Fluorophényl)-1-phtalazinyl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
2-{[4-(4-Fluorophenyl)-1-phthalazinyl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[4-(4-Fluorphenyl)-1-phthalazinyl]sulfanyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(4-fluorophenyl)-1-phthalazinyl]thio]-N-phenyl- [ACD/Index Name]
2-[[4-(4-fluorophenyl)phthalazin-1-yl]thio]-N-phenyl-acetamide

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

MLS000333951 [DBID]
SMR000248709 [DBID]
ZINC02640925 [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: 667.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.3±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1911.56
ACD/KOC (pH 5.5): 7769.52
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1911.87
ACD/KOC (pH 7.4): 7770.77
Polar Surface Area: 80 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 284.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.6175
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.460E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0904
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8994  (months      )
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1462
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7282
 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):  9.31E-010 Pa (6.98E-012 mm Hg)
  Log Koa (Koawin est  ): 17.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+003 
       Octanol/air (Koa) model:  6.31E+004 
   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 =  24.0588 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.335 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    :  2.273E+005
      Log Koc:  5.357 

 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 = 2.691 (BCF = 490.6)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.834E+011  hours   (2.014E+010 days)
    Half-Life from Model Lake : 5.274E+012  hours   (2.197E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00264         10.7         1000       
   Water     7.93            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.2             1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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