ChemSpider 2D Image | 5-Nitro-6-[(E)-2-phenylvinyl]pyrimidine-2,4-diol | C12H9N3O4

5-Nitro-6-[(E)-2-phenylvinyl]pyrimidine-2,4-diol

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID4497312
  • Double-bond stereo - Double-bond stereo


More details:






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

2,4(1H,3H)-Pyrimidinedione, 5-nitro-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
5-Nitro-6-[(E)-2-phenylvinyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Nitro-6-[(E)-2-phenylvinyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Nitro-6-[(E)-2-phénylvinyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Nitro-6-[(E)-2-phenylvinyl]pyrimidine-2,4-diol
16290-66-7 [RN]
2,4(1H,3H)-PYRIMIDINEDIONE,5-NITRO-6-(2-PHENYLETHENYL)-
5-Nitro-6-styryl-pyrimidine-2,4-diol
6-((1E)-2-phenylvinyl)-5-nitropyrimidine-2,4-diol
MFCD00193984

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

BAS 00087272 [DBID]
BIM-0005133.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 51.24
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 104 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 177.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-009 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):  224.8
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.339E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.7553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  68.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8832 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.972000 E-17 cm3/molecule-sec
      Half-Life =     1.179 Days (at 7E11 mol/cm3)
      Half-Life =     28.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.1
      Log Koc:  2.887 

 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 = 0.725 (BCF = 5.311)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+011  hours   (6.366E+009 days)
    Half-Life from Model Lake : 1.667E+012  hours   (6.944E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.96e-005       10.7         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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