ChemSpider 2D Image | acetamide, 2-[(5-ethyl-4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(phenylmethoxy)phenyl]- | C22H23N3O3S

acetamide, 2-[(5-ethyl-4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(phenylmethoxy)phenyl]-

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID1248371

More details:






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

Acetamide, 2-[(5-ethyl-1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)thio]-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
acetamide, 2-[(5-ethyl-4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(phenylmethoxy)phenyl]-
N-[4-(Benzyloxy)phenyl]-2-[(5-ethyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-2-[(5-ethyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-2-[(5-éthyl-6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(5-ethyl-4-hydroxy-6-methylpyrimidin-2-ylthio)-N-[4-(phenylmethoxy)phenyl]acetamide
2-[(5-ethyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
573931-87-0 [RN]
Acetamide, 2-[(5-ethyl-1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-N-[4-(phenylmethoxy)phenyl]-
N-(4-Benzyloxy-phenyl)-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3255/0138363 [DBID]
ZINC04607130 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 375.01
ACD/KOC (pH 5.5): 2418.84
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 286.44
ACD/KOC (pH 7.4): 1847.57
Polar Surface Area: 105 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 329.0±7.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-017  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  4.142
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.145E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3090
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  8.93E+005 
   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 = 116.2928 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  4.094E+005
      Log Koc:  5.612 

 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 = 1.833 (BCF = 68.15)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.044E+013  hours   (3.768E+012 days)
    Half-Life from Model Lake : 9.867E+014  hours   (4.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00123         1.39         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.499           1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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