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ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-naphthyl)acetamide | C18H17N3OS

2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-naphthyl)acetamide

  • Molecular FormulaC18H17N3OS
  • Average mass323.412 Da
  • Monoisotopic mass323.109222 Da
  • ChemSpider ID625547

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-naphthyl)acetamide [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-N-(2-naphtyl)acétamide [French] [ACD/IUPAC Name]
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-N-(2-naphthyl)acetamide
Acetamide, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-2-naphthalenyl- [ACD/Index Name]
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-N-naphthalen-2-yl-acetamide
2-(4,6-dimethylpyrimidin-2-ylthio)-N-(2-naphthyl)acetamide
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-2-naphthylacetamide
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(naphthalen-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/15231392 [DBID]
BAS 02914283 [DBID]
EU-0009516 [DBID]
ZINC00115187 [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: 580.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±26.8 °C
    Index of Refraction: 1.674
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.50
    ACD/KOC (pH 5.5): 2400.68
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.51
    ACD/KOC (pH 7.4): 2400.79
    Polar Surface Area: 80 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 252.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  7.237
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9131
   Biowin2 (Non-Linear Model)     :   0.9057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2128
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3895 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.596E+004
      Log Koc:  4.748 

 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 = 2.088 (BCF = 122.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.191E+010  hours   (1.329E+009 days)
    Half-Life from Model Lake : 3.481E+011  hours   (1.45E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       6.16e-005       1.67         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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