ChemSpider 2D Image | 4-(Methylamino)-6-(4-morpholinyl)-1,3,5-triazine-2-carboxylic acid | C9H13N5O3

4-(Methylamino)-6-(4-morpholinyl)-1,3,5-triazine-2-carboxylic acid

  • Molecular FormulaC9H13N5O3
  • Average mass239.231 Da
  • Monoisotopic mass239.101837 Da
  • ChemSpider ID1513348

More details:

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

1,3,5-Triazine-2-carboxylic acid, 4-(methylamino)-6-(4-morpholinyl)- [ACD/Index Name]
4-(Methylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-carbonsäure [German] [ACD/IUPAC Name]
4-(Methylamino)-6-(4-morpholinyl)-1,3,5-triazine-2-carboxylic acid [ACD/IUPAC Name]
4-(Methylamino)-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
585557-38-6 [RN]
Acide 4-(méthylamino)-6-(4-morpholinyl)-1,3,5-triazine-2-carboxylique [French] [ACD/IUPAC Name]
[585557-38-6] [RN]
4-(methylamino)-6-morpholin-4-yl-1,3,5-triazine-2-carboxylic acid
4-(methylamino)-6-morpholino-1,3,5-triazine-2-carboxylic acid
4-Methylamino-6-morpholin-4-yl-[1,3,5]triazine-2-c
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07119595 [DBID]
MFCD03878484 [DBID]
MLS000123429 [DBID]
SMR000124101 [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: 524.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 271.2±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.71
    ACD/LogD (pH 5.5): -3.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 82.0±3.0 dyne/cm
    Molar Volume: 164.4±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-007  (Modified Grain method)
    Subcooled liquid VP: 7.53E-006 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):  5459
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7851.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0337
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1141  (months      )
   Biowin4 (Primary Survey Model) :   3.0467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1461
 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):  0.001 Pa (7.53E-006 mm Hg)
  Log Koa (Koawin est  ): 13.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  5.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0974 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7529 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+011  hours   (5.176E+009 days)
    Half-Life from Model Lake : 1.355E+012  hours   (5.647E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.05e-008       3.35         1000       
   Water     45.1            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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