ChemSpider 2D Image | 5-Phenyl-1,2,4-triazin-3(2H)-one | C9H7N3O

5-Phenyl-1,2,4-triazin-3(2H)-one

  • Molecular FormulaC9H7N3O
  • Average mass173.171 Da
  • Monoisotopic mass173.058914 Da
  • ChemSpider ID180488

More details:

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

1,2,4-Triazin-3(2H)-one, 5-phenyl- [ACD/Index Name]
5-Phenyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-Phenyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-Phényl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
1,2,4-Triazin-3(2H)-one, 5-phenyl- (9CI)
1,2,4-TRIAZIN-3(2H)-ONE,5-PHENYL-
15969-27-4 [RN]
31952-61-1 [RN]
3698-28-0 [RN]
5-Phenyl-[1,2,4]triazin-3-ol
More...

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

MLS000038829 [DBID]
SMR000039174 [DBID]
ZINC00197636 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 53.12
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 53.08
Polar Surface Area: 54 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 131.8±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  4564
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3813.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -6.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6166
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6820 E-12 cm3/molecule-sec
      Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 0.305 (BCF = 2.017)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+004  hours   (1446 days)
    Half-Life from Model Lake : 3.787E+005  hours   (1.578E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.428           33.4         1000       
   Water     32.8            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 577 hr

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