ChemSpider 2D Image | 2-{[2-(4-Methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamide | C27H23N3O2S2

2-{[2-(4-Methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamide

  • Molecular FormulaC27H23N3O2S2
  • Average mass485.620 Da
  • Monoisotopic mass485.123169 Da
  • ChemSpider ID1609571

More details:

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

2-{[2-(4-Methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[2-(4-Methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamide [ACD/IUPAC Name]
2-{[2-(4-Méthylphényl)-5H-chroméno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-[3-(méthylsulfanyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-(4-methylphenyl)-5H-[1]benzopyrano[2,3-d]pyrimidin-4-yl]thio]-N-[3-(methylthio)phenyl]- [ACD/Index Name]
866873-17-8 [RN]
N-(3-(methylthio)phenyl)-2-((2-(p-tolyl)-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30675.77
ACD/KOC (pH 5.5): 56654.19
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30675.50
ACD/KOC (pH 7.4): 56653.69
Polar Surface Area: 115 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 352.6±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-017  (Modified Grain method)
    Subcooled liquid VP: 1.33E-013 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):  0.0001247
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.637E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -14.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2765
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2461
 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):  1.77E-011 Pa (1.33E-013 mm Hg)
  Log Koa (Koawin est  ): 21.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+005 
       Octanol/air (Koa) model:  5.7E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7111 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.737E+006
      Log Koc:  6.889 

 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 = 4.476 (BCF = 2.995e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+013  hours   (9.721E+011 days)
    Half-Life from Model Lake : 2.545E+014  hours   (1.061E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00184         2.43         1000       
   Water     1.45            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 5.84e+003 hr

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