ChemSpider 2D Image | 2,2'-(1,2,4,5-Tetrazine-3,6-diyldiimino)diethanol | C6H12N6O2

2,2'-(1,2,4,5-Tetrazine-3,6-diyldiimino)diethanol

  • Molecular FormulaC6H12N6O2
  • Average mass200.199 Da
  • Monoisotopic mass200.102173 Da
  • ChemSpider ID467817

More details:

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

2,2'-(1,2,4,5-Tetrazin-3,6-diyldiimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(1,2,4,5-Tetrazine-3,6-diyldiimino)diethanol [ACD/IUPAC Name]
2,2'-(1,2,4,5-Tétrazine-3,6-diyldiimino)diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-(1,2,4,5-tetrazine-3,6-diyldiimino)bis- [ACD/Index Name]
2-((6-[(2-Hydroxyethyl)amino]-1,2,4,5-tetraazin-3-yl)amino)ethanol
2-({6-[(2-hydroxyethyl)amino]-1,2,4,5-tetraazin-3-yl}amino)ethanol
2-[[6-(2-hydroxyethylamino)-1,2,4,5-tetrazin-3-yl]amino]ethanol
352316-45-1 [RN]
AC1LBJYI
AG-K-70850
More...

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

AG-227/37394004 [DBID]
ZINC02050032 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±31.5 °C
Index of Refraction: 1.704
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.07
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 116 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 105.9±3.0 dyne/cm
Molar Volume: 129.3±3.0 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) =  -2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  4.155e+005
       log Kow used: -2.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.847E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.68  (KowWin est)
  Log Kaw used:  -13.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5022
   Biowin2 (Non-Linear Model)     :   0.1958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.1213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6499
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 10.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  0.00516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0662 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (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: -2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+011  hours   (1.42E+010 days)
    Half-Life from Model Lake : 3.719E+012  hours   (1.55E+011 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       1.77e-006       7.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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