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Search term: MF = 'C_{10}H_{18}N_{4}O'
ChemSpider 2D Image | amibuzin | C10H18N4O

amibuzin

  • Molecular FormulaC10H18N4O
  • Average mass210.276 Da
  • Monoisotopic mass210.148056 Da
  • ChemSpider ID10144025

More details:

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

1,2,4-Triazin-5(4H)-one, 3-(dimethylamino)-6-(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
278-506-8 [EINECS]
3-(Dimethylamino)-4-methyl-6-(2-methyl-2-propanyl)-1,2,4-triazin-5(4H)-on [ACD/IUPAC Name]
3-(Dimethylamino)-4-methyl-6-(2-methyl-2-propanyl)-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
3-(Dimethylamino)-4-methyl-6-(2-methyl-2-propanyl)-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
3-(Diméthylamino)-4-méthyl-6-(2-méthyl-2-propanyl)-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
3-(Diméthylamino)-4-méthyl-6-(2-méthyl-2-propanyl)-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
3-(Dimethylamino)-6-(1,1-dimethylethyl)-4-methyl-1,2,4-triazine-5(4H)-one
6-tert-Butyl-3-(dimethylamino)-4-methyl-1,2,4-triazin-5(4H)-on
6-tert-Butyl-3-(dimethylamino)-4-methyl-1,2,4-triazin-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TMG4Q032OI [DBID]
UNII:TMG4Q032OI [DBID]
UNII-TMG4Q032OI [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 262.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 112.3±22.6 °C
Index of Refraction: 1.536
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.15
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.88
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.33
Polar Surface Area: 48 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 193.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000268 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):  298.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.7292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5435
 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):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 11.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  0.0401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5890 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.5
      Log Koc:  2.779 

 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 = 1.206 (BCF = 16.05)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+007  hours   (8.003E+005 days)
    Half-Life from Model Lake : 2.095E+008  hours   (8.731E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000369        3.03         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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