ChemSpider 2D Image | 2,4-Diamino-6-morpholino-s-triazine | C7H12N6O

2,4-Diamino-6-morpholino-s-triazine

  • Molecular FormulaC7H12N6O
  • Average mass196.210 Da
  • Monoisotopic mass196.107254 Da
  • ChemSpider ID87498

More details:

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

1,3,5-Triazine-2,4-diamine, 6-(4-morpholinyl)- [ACD/Index Name]
2,4-Diamino-6-morpholino-s-triazine
2827-42-1 [RN]
6-(4-Morpholinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-(4-Morpholinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-(4-Morpholinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-(Morpholin-4-yl)-1,3,5-triazine-2,4-diamine
1,3, 5-Triazine-2,4-diamine, 6- (4-morpholinyl)-
1,3,5-Triazine-2,4-diamine, 6-(4-morpholinyl)- (9CI)
1,3,5-TRIAZINE-2,4-DIAMINE,6-(4-MORPHOLINYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-51014 [DBID]
BRN 0212788 [DBID]
ENT 51014 [DBID]
NCIOpen2_001593 [DBID]
NSC 93044 [DBID]
NSC93044 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.6±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.05
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 103 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 91.5±3.0 dyne/cm
Molar Volume: 137.0±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-006  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  2.409e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1446.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -11.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3565
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9863  (months      )
   Biowin4 (Primary Survey Model) :   2.9926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6100
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4786 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.89
      Log Koc:  1.173 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+010  hours   (5.861E+008 days)
    Half-Life from Model Lake : 1.535E+011  hours   (6.394E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.81e-007       3.4          1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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