ChemSpider 2D Image | MFCD00818914 | C15H17N3OS

MFCD00818914

  • Molecular FormulaC15H17N3OS
  • Average mass287.380 Da
  • Monoisotopic mass287.109222 Da
  • ChemSpider ID704741

More details:

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

2-((4,6-DIMETHYL-2-PYRIMIDINYL)THIO)-N-(2-METHYLPHENYL)ACETAMIDE
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
325832-08-4 [RN]
Acetamide, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-(2-methylphenyl)- [ACD/Index Name]
MFCD00818914
2-((4,6-Dimethylpyrimidin-2-yl)thio)-N-(o-tolyl)acetamide
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01862267 [DBID]
BIM-0030952.P001 [DBID]
CBMicro_031027 [DBID]
ZINC00314792 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.6±25.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.25
    ACD/KOC (pH 5.5): 873.56
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.25
    ACD/KOC (pH 7.4): 873.63
    Polar Surface Area: 80 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 235.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  122.6
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.618E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1987
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2983
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  4.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1985 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1392
      Log Koc:  3.144 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+009  hours   (1.109E+008 days)
    Half-Life from Model Lake : 2.903E+010  hours   (1.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.53e-005       8.23         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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