ChemSpider 2D Image | 1-Benzyl-4-(2-pyridinylsulfanyl)phthalazine | C20H15N3S

1-Benzyl-4-(2-pyridinylsulfanyl)phthalazine

  • Molecular FormulaC20H15N3S
  • Average mass329.418 Da
  • Monoisotopic mass329.098663 Da
  • ChemSpider ID4914662

More details:

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

1-Benzyl-4-(2-pyridinylsulfanyl)phtalazine [French] [ACD/IUPAC Name]
1-Benzyl-4-(2-pyridinylsulfanyl)phthalazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(2-pyridinylsulfanyl)phthalazine [ACD/IUPAC Name]
Phthalazine, 1-(phenylmethyl)-4-(2-pyridinylthio)- [ACD/Index Name]
1-benzyl-4-(pyridin-2-ylsulfanyl)phthalazine
338404-18-5 [RN]
4-benzyl-1-phthalazinyl 2-pyridinyl sulfide
MFCD00232077 [MDL number]

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

ZINC01384838 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 310.4±27.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 99.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1021.46
    ACD/KOC (pH 5.5): 4960.27
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1022.23
    ACD/KOC (pH 7.4): 4964.03
    Polar Surface Area: 64 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 252.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-011  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  1.229
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6189
   Biowin2 (Non-Linear Model)     :   0.2827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2042  (months      )
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2502
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3330
 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):  8.39E-007 Pa (6.29E-009 mm Hg)
  Log Koa (Koawin est  ): 12.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  0.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0888 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.667E+005
      Log Koc:  5.985 

 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 = 2.750 (BCF = 562.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.69E+006  hours   (1.537E+005 days)
    Half-Life from Model Lake : 4.025E+007  hours   (1.677E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.108           17           1000       
   Water     8.98            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  8.46            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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