ChemSpider 2D Image | 2-[(4-Methyl-1-phthalazinyl)sulfanyl]acetamide | C11H11N3OS

2-[(4-Methyl-1-phthalazinyl)sulfanyl]acetamide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID4452983

More details:

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

2-[(4-Méthyl-1-phtalazinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-[(4-Methyl-1-phthalazinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-1-phthalazinyl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(4-methylphthalazin-1-yl)sulfanyl]acetamide
Acetamide, 2-[(4-methyl-1-phthalazinyl)thio]- [ACD/Index Name]
2-(4-METHYLPHTHALAZIN-1-YL)SULFANYLACETAMIDE
2-(4-Methyl-phthalazin-1-ylsulfanyl)-acetamide
2-(4-methylphthalazinylthio)acetamide
2-[(4-methyl-1-phthalazinyl)thio]acetamide
84257-72-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2215/0093243 [DBID]
AG-205/13548058 [DBID]
BAS 01403532 [DBID]
ChemDiv1_004895 [DBID]
SDCCGMLS-0064984.P001 [DBID]
ZINC00188626 [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: 551.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±27.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 65.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 74.87
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.93
    ACD/KOC (pH 7.4): 75.10
    Polar Surface Area: 94 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 71.9±5.0 dyne/cm
    Molar Volume: 173.6±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  7026
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.340E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9013
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.1085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4593
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7192 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  854.4
      Log Koc:  2.932 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+010  hours   (7.004E+008 days)
    Half-Life from Model Lake : 1.834E+011  hours   (7.641E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.7e-006        17.4         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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