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ChemSpider 2D Image | 1,3-Dimethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | C15H12N4O4

1,3-Dimethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID5667304

More details:

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

1,3-Dimethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,3-Diméthyl-5-(3-nitrophényl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, 1,3-dimethyl-5-(3-nitrophenyl)- [ACD/Index Name]
1,3-Dimethyl-5-(3-nitro-phenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
1,3-dimethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
142557-24-2 [RN]

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

ZINC04736758 [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: 528.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.5±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.93
    ACD/KOC (pH 5.5): 263.71
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.93
    ACD/KOC (pH 7.4): 263.71
    Polar Surface Area: 99 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 221.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  26.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1393
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1253  (months      )
   Biowin4 (Primary Survey Model) :   3.2701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3879
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5314
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1603 E-12 cm3/molecule-sec
      Half-Life =     2.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.7
      Log Koc:  2.647 

 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 = 1.286 (BCF = 19.31)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+012  hours   (4.519E+010 days)
    Half-Life from Model Lake : 1.183E+013  hours   (4.93E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.09e-006       49.8         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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