ChemSpider 2D Image | 6-(3,4-Dimethoxybenzyl)-3-hydrazino-1,2,4-triazin-5(2H)-one | C12H15N5O3

6-(3,4-Dimethoxybenzyl)-3-hydrazino-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC12H15N5O3
  • Average mass277.279 Da
  • Monoisotopic mass277.117493 Da
  • ChemSpider ID313866

More details:






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

1,2,4-Triazin-5(2H)-one, 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl- [ACD/Index Name]
6-(3,4-Dimethoxybenzyl)-3-hydrazino-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxybenzyl)-3-hydrazino-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-(3,4-Diméthoxybenzyl)-3-hydrazino-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
131468-54-7 [RN]
6-(3,4-Dimethoxy-benzyl)-3-hydrazino-2H-[1,2,4]triazin-5-one
6-(3,4-dimethoxybenzyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-2H-1,2,4-triazin-5-one

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

NSC602112 [DBID]
ZINC00503614 [DBID]
ZINC01607927 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 442.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.50
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.96
Polar Surface Area: 110 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 193.0±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-010 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):  3.378e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9340
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5229 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.706E+004
      Log Koc:  4.232 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.643E+014  hours   (1.934E+013 days)
    Half-Life from Model Lake : 5.065E+015  hours   (2.11E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.9e-008        1.45         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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