ChemSpider 2D Image | MFCD01408981 | C16H12N4O4

MFCD01408981

  • Molecular FormulaC16H12N4O4
  • Average mass324.291 Da
  • Monoisotopic mass324.085846 Da
  • ChemSpider ID2050591

More details:

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

4H-Pyrido[1,2-a]pyrimidine-3-carboxaldehyde, 9-methyl-2-[(4-nitrophenyl)amino]-4-oxo- [ACD/Index Name]
9-METHYL-2-(4-NITROANILINO)-4-OXO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBALDEHYDE
9-Methyl-2-[(4-nitrophenyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-carbaldehyd [German] [ACD/IUPAC Name]
9-Methyl-2-[(4-nitrophenyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde [ACD/IUPAC Name]
9-Méthyl-2-[(4-nitrophényl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldéhyde [French] [ACD/IUPAC Name]
MFCD01408981
393837-65-5 [RN]
9-methyl-2-((4-nitrophenyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
9-methyl-2-(4-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
9-Methyl-2-(4-nitro-phenylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03864935 [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: 512.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.26
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.26
Polar Surface Area: 108 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 223.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  183.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  811.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -14.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1461  (months      )
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0081
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7830
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  2.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0578 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.293000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.196 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  890.2
      Log Koc:  2.949 

 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 = 0.816 (BCF = 6.548)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.246E+012  hours   (2.186E+011 days)
    Half-Life from Model Lake : 5.722E+013  hours   (2.384E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.87e-007       1.31         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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