ChemSpider 2D Image | 6-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-dimethyl-5-nitro-2,4(1H,3H)-pyrimidinedione | C15H15N3O6

6-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-dimethyl-5-nitro-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID4664527

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1,3-dimethyl-5-nitro- [ACD/Index Name]
6-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-dimethyl-5-nitro-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-dimethyl-5-nitro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-[(E)-2-(3-Hydroxy-4-méthoxyphényl)vinyl]-1,3-diméthyl-5-nitro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-[(E)-2-(3-Hydroxy-4-methoxyphenyl)vinyl]-1,3-dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
6-[(E)-2-(3-hydroxy-4-methoxy-phenyl)vinyl]-1,3-dimethyl-5-nitro-pyrimidine-2,4-quinone
6-[2-(3-Hydroxy-4-methoxy-phenyl)-vinyl]-1,3-dimethyl-5-nitro-1H-pyrimidine-2,4-dione

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

MLS000530700 [DBID]
SMR000135678 [DBID]
ZINC04164468 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 501.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 257.1±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 101.35
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.95
Polar Surface Area: 116 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 226.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  132
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -17.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.8073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0183
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4228
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 18.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.37E+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 =  42.2380 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.039 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
   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    :  1459
      Log Koc:  3.164 

 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 = 0.546 (BCF = 3.514)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.841E+015  hours   (2.434E+014 days)
    Half-Life from Model Lake : 6.372E+016  hours   (2.655E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.69e-008       5            1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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