ChemSpider 2D Image | 2-(2,3-Dihydroxypropyl)-6-ethyl-1,2,4-triazine-3,5(2H,4H)-dione | C8H13N3O4

2-(2,3-Dihydroxypropyl)-6-ethyl-1,2,4-triazine-3,5(2H,4H)-dione

  • Molecular FormulaC8H13N3O4
  • Average mass215.206 Da
  • Monoisotopic mass215.090607 Da
  • ChemSpider ID8596250

More details:






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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-(2,3-dihydroxypropyl)-6-ethyl- [ACD/Index Name]
2-(2,3-Dihydroxypropyl)-6-ethyl-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-(2,3-Dihydroxypropyl)-6-ethyl-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-(2,3-Dihydroxypropyl)-6-éthyl-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
1,2,4-Triazine-3,5(2H,4H)-dione, 2-(2,3-dihydroxypropyl)-6-ethyl- (9CI)
1,2,4-triazine-3,5(2h,4h)-dione,2-(2,3-dihydroxypropyl)-6-ethyl-
170872-51-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.02
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 102 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 141.4±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-013  (Modified Grain method)
    Subcooled liquid VP: 3.67E-011 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):  1.349e+004
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -12.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7961  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4922
   Biowin6 (MITI Non-Linear Model):   0.3844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9342
 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):  4.89E-009 Pa (3.67E-011 mm Hg)
  Log Koa (Koawin est  ): 11.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  613 
       Octanol/air (Koa) model:  0.0322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0935 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+010  hours   (2.057E+009 days)
    Half-Life from Model Lake : 5.385E+011  hours   (2.244E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0138          10.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr




                    

Click to predict properties on the Chemicalize site






Advertisement