ChemSpider 2D Image | 1-Benzyl-4-(phenylsulfanyl)phthalazine | C21H16N2S

1-Benzyl-4-(phenylsulfanyl)phthalazine

  • Molecular FormulaC21H16N2S
  • Average mass328.430 Da
  • Monoisotopic mass328.103424 Da
  • ChemSpider ID4914753

More details:

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

1-Benzyl-4-(phénylsulfanyl)phtalazine [French] [ACD/IUPAC Name]
1-Benzyl-4-(phenylsulfanyl)phthalazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(phenylsulfanyl)phthalazine [ACD/IUPAC Name]
Phthalazine, 1-(phenylmethyl)-4-(phenylthio)- [ACD/Index Name]
320418-55-1 [RN]
4-benzyl-1-phthalazinyl phenyl sulfide
MFCD00232066 [MDL number]

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

MLS000325800 [DBID]
SMR000169797 [DBID]
ZINC01393460 [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: 566.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 296.3±25.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5389.83
    ACD/KOC (pH 5.5): 16292.17
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5419.03
    ACD/KOC (pH 7.4): 16380.40
    Polar Surface Area: 51 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 259.2±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-011  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  0.1203
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -6.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9020
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2056
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1854
 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):  1.15E-006 Pa (8.65E-009 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2742 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = 3.665 (BCF = 4624)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+005  hours   (7811 days)
    Half-Life from Model Lake : 2.045E+006  hours   (8.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.128           10.2         1000       
   Water     5.45            900          1000       
   Soil      46.8            1.8e+003     1000       
   Sediment  47.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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