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Search term: MF = 'C_{18}H_{13}N_{3}O_{6}'
ChemSpider 2D Image | (5E)-1-Allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H13N3O6

(5E)-1-Allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H13N3O6
  • Average mass367.312 Da
  • Monoisotopic mass367.080444 Da
  • ChemSpider ID1691453

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-Allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-Allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-Allyl-5-{[5-(2-nitrophényl)-2-furyl]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[5-(2-nitrophenyl)-2-furanyl]methylene]-1-(2-propen-1-yl)-, (5E)- [ACD/Index Name]
1-Allyl-5-[5-(2-nitro-phenyl)-furan-2-ylmethylene]-pyrimidine-2,4,6-trione

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

BAS 00868763 [DBID]
ZINC00842754 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.25
ACD/KOC (pH 5.5): 406.62
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 12.58
ACD/KOC (pH 7.4): 163.75
Polar Surface Area: 125 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 259.9±3.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-017  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  8.054
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7513 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  5.593E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -16.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2676
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.2094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4447
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2187
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 19.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  2.52E+006 
   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 =  91.9346 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   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    :  1.554E+004
      Log Koc:  4.192 

 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 = 1.456 (BCF = 28.56)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.481E+014  hours   (3.117E+013 days)
    Half-Life from Model Lake : 8.161E+015  hours   (3.4E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.000123        2.09         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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