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ChemSpider 2D Image | 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-ethyl-5H-[1,2,4]triazino[5,6-b]indole | C16H16N6

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-ethyl-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID2117123

More details:






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

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-ethyl-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-ethyl-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-pyrazol-1-yl)-5-éthyl-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
5H-1,2,4-Triazino[5,6-b]indole, 3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-ethyl- [ACD/Index Name]
112800-80-3 [RN]
3-(3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
AC1MDO8H
AGN-PC-0KLYMI
c16h16n6
MolPort-002-538-654
More...

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

ZINC00190511 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 476.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±31.5 °C
Index of Refraction: 1.733
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.04
ACD/KOC (pH 5.5): 1250.72
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.16
ACD/KOC (pH 7.4): 1251.74
Polar Surface Area: 61 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 213.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  47.72
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1486  (months      )
   Biowin4 (Primary Survey Model) :   3.0009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0686
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5130
 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):  1.32E-005 Pa (9.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  33.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1255 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4864
      Log Koc:  3.687 

 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 = 0.513 (BCF = 3.255)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+011  hours   (6.263E+009 days)
    Half-Life from Model Lake :  1.64E+012  hours   (6.832E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.65e-007       1.23         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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