ChemSpider 2D Image | N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-3,5-dimethoxybenzamide | C21H30N4O5

N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-3,5-dimethoxybenzamide

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID1961332

More details:

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

Benzamide, N-[6-amino-1,2,3,4-tetrahydro-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-3,5-dimethoxy-N-(2-methylpropyl)- [ACD/Index Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-isobutyl-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-isobutyl-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]

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

ZINC03528619 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 122.68
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.50
ACD/KOC (pH 7.4): 115.39
Polar Surface Area: 114 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 336.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-016  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  31.51
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.665 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 :   1.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -16.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1761
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.6469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0421
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2419
 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):  1.21E-010 Pa (9.04E-013 mm Hg)
  Log Koa (Koawin est  ): 18.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  6.19E+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 = 162.8002 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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    :  1577
      Log Koc:  3.198 

 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 = 0.988 (BCF = 9.738)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.985E+014  hours   (3.327E+013 days)
    Half-Life from Model Lake : 8.711E+015  hours   (3.63E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.1e-005        1.56         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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