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Search term: MF = 'C_{11}H_{10}N_{4}O_{5}'
ChemSpider 2D Image | 2-[(2-Methoxyphenyl)amino]-5-nitro-4,6(1H,5H)-pyrimidinedione | C11H10N4O5

2-[(2-Methoxyphenyl)amino]-5-nitro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC11H10N4O5
  • Average mass278.221 Da
  • Monoisotopic mass278.065125 Da
  • ChemSpider ID1444447

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

2-[(2-Methoxyphenyl)amino]-5-nitro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
2-[(2-Methoxyphenyl)amino]-5-nitro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
2-[(2-Méthoxyphényl)amino]-5-nitro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione, 2-[(2-methoxyphenyl)amino]-5-nitro- [ACD/Index Name]
(5R)-2-(2-methoxyanilino)-5-nitro-1H-pyrimidine-4,6-dione
2-(2-methoxyanilino)-5-nitro-1H-pyrimidine-4,6-dione
2-(2-Methoxy-phenylimino)-5-nitro-dihydro-pyrimidine-4,6-dione
2-[(2-methoxyphenyl)imino]-5-nitrodihydro-4,6(1H,5H)-pyrimidinedione
2-[(2-methoxyphenyl)imino]-5-nitrodihydropyrimidine-4,6(1H,5H)-dione
4,6(1H,5H)-Pyrimidinedione, dihydro-2-[(2-methoxyphenyl)imino]-5-nitro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02233141 [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: 1.690
    Molar Refractivity: 65.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): -1.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 126 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 172.4±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  910.7
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.685E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -16.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7234
   Biowin2 (Non-Linear Model)     :   0.8900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2534
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  2.55E+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 =  43.3591 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  376.8
      Log Koc:  2.576 

 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 = 0.080 (BCF = 1.203)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+014  hours   (1.688E+013 days)
    Half-Life from Model Lake : 4.421E+015  hours   (1.842E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.4e-007        5.92         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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