ChemSpider 2D Image | (2E)-N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-3-(2-furyl)acrylamide | C18H24N4O4

(2E)-N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-3-(2-furyl)acrylamide

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID1907511

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-3-(2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-butyl-3-(2-furyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-butyl-3-(2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(6-amino-1,2,3,4-tetrahydro-2,4-dioxo-1-propyl-5-pyrimidinyl)-N-butyl-3-(2-furanyl)-, (2E)- [ACD/Index Name]
(E)-N-(6-amino-2,4-diketo-1-propyl-pyrimidin-5-yl)-N-butyl-3-(2-furyl)acrylamide

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

ZINC03443587 [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: 1.597
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.32
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 71.65
Polar Surface Area: 109 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 284.0±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):  634.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.34E-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):  147.4
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1131.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.244E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0848
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3348
 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):  1.25E-009 Pa (9.34E-012 mm Hg)
  Log Koa (Koawin est  ): 16.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+003 
       Octanol/air (Koa) model:  1.06E+004 
   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 = 117.5979 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.2579 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.067 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.062E+004
      Log Koc:  4.026 

 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 = 0.707 (BCF = 5.092)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+013  hours   (1.206E+012 days)
    Half-Life from Model Lake : 3.158E+014  hours   (1.316E+013 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       7.24e-005       1.99         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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