ChemSpider 2D Image | N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-2-(2-methoxy-4-methylphenoxy)acetamide | C21H30N4O5

N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-2-(2-methoxy-4-methylphenoxy)acetamide

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID1878597

More details:

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

Acetamide, N-(6-amino-1,2,3,4-tetrahydro-2,4-dioxo-1-propyl-5-pyrimidinyl)-N-butyl-2-(2-methoxy-4-methylphenoxy)- [ACD/Index Name]
N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-2-(2-methoxy-4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-2-(2-methoxy-4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-butyl-2-(2-méthoxy-4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(6-amino-2,4-diketo-1-propyl-pyrimidin-5-yl)-N-butyl-2-(2-methoxy-4-methyl-phenoxy)acetamide

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

ZINC03402362 [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: 1.585
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 79.11
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 76.18
Polar Surface Area: 114 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 335.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-016  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  64.77
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.457 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 :   3.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -15.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3392
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2570
 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):  5.11E-011 Pa (3.83E-013 mm Hg)
  Log Koa (Koawin est  ): 17.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+004 
       Octanol/air (Koa) model:  1.24E+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 = 113.5804 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 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    :  5243
      Log Koc:  3.720 

 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 = 0.706 (BCF = 5.085)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+014  hours   (1.531E+013 days)
    Half-Life from Model Lake : 4.008E+015  hours   (1.67E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000175        2.23         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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