ChemSpider 2D Image | 6-Amino-1,3,5-triazin-2,4(1H,3H)-dion | C3H4N4O2

6-Amino-1,3,5-triazin-2,4(1H,3H)-dion

  • Molecular FormulaC3H4N4O2
  • Average mass128.089 Da
  • Monoisotopic mass128.033432 Da
  • ChemSpider ID12064

More details:






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

1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino- [ACD/Index Name]
211-456-7 [EINECS]
645-93-2 [RN]
6-Amino-1,3,5-triazin-2,4(1H,3H)-dion
6-Amino-1,3,5-triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
6-Amino-1,3,5-triazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-Amino-1,3,5-triazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diol, 6-amino- (9CI)
1,3,5-Triazine-2,4-diol,6-amino-
2,4-Dihydroxy-6-amino-1,3,5-triazine
More...

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

AI3-61038 [DBID]
AIDS019761 [DBID]
AIDS-019761 [DBID]
c0172 [DBID]
C08734 [DBID]
CHEBI:28134 [DBID]
NSC8146 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 695.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 374.6±26.8 °C
Index of Refraction: 1.776
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -4.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 167.7±3.0 dyne/cm
Molar Volume: 68.2±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.49E-007 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):  5.009e+004
       log Kow used: -1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.7667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.2365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 11.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0000 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.46
      Log Koc:  1.676 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.81E+010  hours   (2.838E+009 days)
    Half-Life from Model Lake : 7.429E+011  hours   (3.096E+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       8.03e-007       11.2         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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