ChemSpider 2D Image | 6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5(2H)-one | C14H17ClN4O2

6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC14H17ClN4O2
  • Average mass308.763 Da
  • Monoisotopic mass308.104004 Da
  • ChemSpider ID6334585

More details:

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

1,2,4-Triazin-5(2H)-one, 6-[(4-chlorophenyl)methyl]-3-[(3-methoxypropyl)amino]- [ACD/Index Name]
6-(4-Chlorbenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(3-méthoxypropyl)amino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
6-(4-Chloro-benzyl)-3-(3-methoxy-propylamino)-[1,2,4]triazin-5-ol
6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-2H-1,2,4-triazin-5-one
895847-92-4 [RN]

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

ZINC06661861 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 434.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.8±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.61
    ACD/KOC (pH 5.5): 134.47
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.52
    ACD/KOC (pH 7.4): 132.59
    Polar Surface Area: 75 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 232.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  397.6
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1254
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2267  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0730
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  8.64E-008 Pa (6.48E-010 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  59.6 
   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 = 153.8560 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 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    :  2.527E+004
      Log Koc:  4.403 

 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 = 0.597 (BCF = 3.952)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+011  hours   (8.875E+009 days)
    Half-Life from Model Lake : 2.324E+012  hours   (9.682E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       9.03e-005       1.67         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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