ChemSpider 2D Image | 1,6-dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione | C10H13N5O2

1,6-dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

  • Molecular FormulaC10H13N5O2
  • Average mass235.242 Da
  • Monoisotopic mass235.106918 Da
  • ChemSpider ID2415565

More details:

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

1,6-Dimethyl-3-propyl-1H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
1,6-Dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazin-5,7(1H,6H)-dion [German] [ACD/IUPAC Name]
1,6-Dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [ACD/IUPAC Name]
1,6-Diméthyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione [French] [ACD/IUPAC Name]
1,6-dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Pyrimido[5,4-e]-1,2,4-triazine-5,7(1H,6H)-dione, 1,6-dimethyl-3-propyl- [ACD/Index Name]
cid_3164059

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

BAS 13029470 [DBID]
ZINC04512024 [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: 316.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 145.0±23.2 °C
Index of Refraction: 1.675
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.50
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.76
Polar Surface Area: 78 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 164.3±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  2124
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.4178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1123
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6493
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  0.00304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5515 E-12 cm3/molecule-sec
      Half-Life =     1.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5190
      Log Koc:  3.715 

 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 = 0.317 (BCF = 2.074)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+007  hours   (9.06E+005 days)
    Half-Life from Model Lake : 2.372E+008  hours   (9.883E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000849        46.2         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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