ChemSpider 2D Image | N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-2-[(4-methyl-2-quinolinyl)sulfanyl]acetamide | C24H31N5O3S

N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-2-[(4-methyl-2-quinolinyl)sulfanyl]acetamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID3973330

More details:






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

Acetamide, N-[6-amino-1,2,3,4-tetrahydro-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-N-(2-methylpropyl)-2-[(4-methyl-2-quinolinyl)thio]- [ACD/Index Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-2-[(4-methyl-2-chinolinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-isobutyl-2-[(4-méthyl-2-quinoléinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-2-[(4-methyl-2-quinolinyl)sulfanyl]acetamide [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.20
ACD/KOC (pH 5.5): 287.07
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.28
ACD/KOC (pH 7.4): 273.40
Polar Surface Area: 134 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 364.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-018  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  0.7294
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.283 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -17.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.6723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3939
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9754
 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):  6.08E-013 Pa (4.56E-015 mm Hg)
  Log Koa (Koawin est  ): 21.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+006 
       Octanol/air (Koa) model:  1.27E+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 = 108.0699 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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    :  4.66E+005
      Log Koc:  5.668 

 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 = 2.173 (BCF = 148.8)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.015E+016  hours   (2.09E+015 days)
    Half-Life from Model Lake : 5.471E+017  hours   (2.279E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       6.63e-005       2.34         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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