ChemSpider 2D Image | 3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N-(2-furylmethyl)propanamide | C11H12N4O4

3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N-(2-furylmethyl)propanamide

  • Molecular FormulaC11H12N4O4
  • Average mass264.237 Da
  • Monoisotopic mass264.085846 Da
  • ChemSpider ID950129

More details:

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

1,2,4-Triazine-6-propanamide, N-(2-furanylmethyl)-2,3,4,5-tetrahydro-3,5-dioxo- [ACD/Index Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N-(2-furylmethyl)propanamid [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N-(2-furylmethyl)propanamide [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-N-(2-furylméthyl)propanamide [French] [ACD/IUPAC Name]
3-(3,5-DIOXO-2H-1,2,4-TRIAZIN-6-YL)-N-(FURAN-2-YLMETHYL)PROPANAMIDE

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

BAS 01124484 [DBID]
ZINC00851034 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 64.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.20
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 113 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 169.9±7.0 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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.3E-011 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):  1120
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2627.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -14.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1204
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0266
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  55.2 
   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 = 127.0335 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  658.8
      Log Koc:  2.819 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+013  hours   (4.382E+011 days)
    Half-Life from Model Lake : 1.147E+014  hours   (4.78E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.22e-005       2.02         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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