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Search term: MF = 'C_{14}H_{13}N_{5}O_{2}'
ChemSpider 2D Image | 1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione | C14H13N5O2

1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

  • Molecular FormulaC14H13N5O2
  • Average mass283.285 Da
  • Monoisotopic mass283.106934 Da
  • ChemSpider ID562349

More details:

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

1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
1-Ethyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazin-5,7(1H,6H)-dion [German] [ACD/IUPAC Name]
1-Ethyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [ACD/IUPAC Name]
1-Éthyl-6-méthyl-3-phénylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [French] [ACD/IUPAC Name]
Pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1-ethyl-6-methyl-3-phenyl- [ACD/Index Name]
164520-05-2 [RN]
1-ethyl-6-methyl-3-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-quinone
cid_647501
P00001

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

BAS 00444323 [DBID]
MLS000027832 [DBID]
SMR000008919 [DBID]
ZINC00487873 [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: 393.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±23.2 °C
Index of Refraction: 1.702
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.28
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.51
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.51
Polar Surface Area: 78 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 201.0±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  274.5
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.6868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0393
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4440
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 12.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7068 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.563E+004
      Log Koc:  4.817 

 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 = 0.875 (BCF = 7.508)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+008  hours   (2.172E+007 days)
    Half-Life from Model Lake : 5.688E+009  hours   (2.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000482        17.5         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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