ChemSpider 2D Image | 2-{[4-(4-tert-Butylphenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide | C24H24N4O3S

2-{[4-(4-tert-Butylphenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID13144126

More details:

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

2-({5-Cyan-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-2-pyrimidinyl}sulfanyl)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-({5-Cyano-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-1,4-dihydro-2-pyrimidinyl}sulfanyl)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-({5-Cyano-6-[4-(2-méthyl-2-propanyl)phényl]-4-oxo-1,4-dihydro-2-pyrimidinyl}sulfanyl)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[[5-Cyano-4-[4-(1,1-dimethylethyl)phenyl]-1,6-dihydro-6-oxo-2-pyrimidinyl]thio]-N-(2-methoxyphenyl)acetamide
2-{[4-(4-tert-Butylphenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
927969-24-2 [RN]
Acetamide, 2-[[5-cyano-6-[4-(1,1-dimethylethyl)phenyl]-1,4-dihydro-4-oxo-2-pyrimidinyl]thio]-N-(2-methoxyphenyl)- [ACD/Index Name]
2-[[6-(4-tert-butylphenyl)-5-cyano-4-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
2-{6-[4-(tert-butyl)phenyl]-5-cyano-4-oxo(3-hydropyrimidin-2-ylthio)}-N-(2-methoxyphenyl)acetamide

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: 1.622
Molar Refractivity: 127.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 91.21
ACD/KOC (pH 5.5): 492.57
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 8.24
ACD/KOC (pH 7.4): 44.48
Polar Surface Area: 129 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 361.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-019  (Modified Grain method)
    Subcooled liquid VP: 2.91E-015 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):  1.003
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.036 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.978E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9991
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8011  (months      )
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0443
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  3.88E-013 Pa (2.91E-015 mm Hg)
  Log Koa (Koawin est  ): 21.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+006 
       Octanol/air (Koa) model:  1.21E+009 
   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 =  90.4792 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  3.278E+005
      Log Koc:  5.516 

 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 = 1.929 (BCF = 84.95)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.687E+016  hours   (4.036E+015 days)
    Half-Life from Model Lake : 1.057E+018  hours   (4.403E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       5.49e-005       2.81         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement