ChemSpider 2D Image | N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-3-methoxybenzamide | C18H24N4O4

N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-3-methoxybenzamide

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID1842025

More details:

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

Benzamide, N-(6-amino-1-butyl-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-N-ethyl-3-methoxy- [ACD/Index Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-3-methoxybenzamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-3-methoxybenzamide [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-éthyl-3-méthoxybenzamide [French] [ACD/IUPAC Name]

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

ZINC03350582 [DBID]

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: 1.604
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.17
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 60.88
Polar Surface Area: 105 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 281.5±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 6.72E-012 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):  435.2
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.42 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 :   1.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -15.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1803
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2107
 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):  8.96E-010 Pa (6.72E-012 mm Hg)
  Log Koa (Koawin est  ): 16.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+003 
       Octanol/air (Koa) model:  7.94E+003 
   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 =  67.6456 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 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    :  926.7
      Log Koc:  2.967 

 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 = 0.283 (BCF = 1.919)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+013  hours   (3.216E+012 days)
    Half-Life from Model Lake : 8.421E+014  hours   (3.509E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.58e-005       3.7          1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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