ChemSpider 2D Image | 2,6-Bis(dimethylamino)-4-pyrimidinecarboxylic acid | C9H14N4O2

2,6-Bis(dimethylamino)-4-pyrimidinecarboxylic acid

  • Molecular FormulaC9H14N4O2
  • Average mass210.233 Da
  • Monoisotopic mass210.111679 Da
  • ChemSpider ID2017205

More details:






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

2,4-bis-(Dimethylamino)pyrimidine-6-carboxylic acid
2,6-Bis(dimethylamino)-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
2,6-Bis(dimethylamino)-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid
386715-39-5 [RN]
4-Pyrimidinecarboxylic acid, 2,6-bis(dimethylamino)- [ACD/Index Name]
Acide 2,6-bis(diméthylamino)-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
[386715-39-5]
2,4-Bis(dimethylamino)pyrimidine-6-carboxylic acid
2,4-Bis(dimethylamino)pyrimidine-6-carboxylic acid, hydrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD01568143 [DBID]
Peakdale1_001456 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36454]
    • Safety:

      20/21/22 Novochemy [NC-36454]
      20/21/36/37/39 Novochemy [NC-36454]
      GHS07; GHS09 Novochemy [NC-36454]
      H304; H332; H403 Novochemy [NC-36454]
      P301+P310; P337+P313 Novochemy [NC-36454]
      R22 Novochemy [NC-36454]
      Warning Novochemy [NC-36454]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 207.5±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.36
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 70 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 62.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  5078
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.366E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4138
   Biowin2 (Non-Linear Model)     :   0.1192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3039
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4618
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 9.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5792 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (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:  5.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+007  hours   (6.712E+005 days)
    Half-Life from Model Lake : 1.757E+008  hours   (7.322E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000678        1.25         1000       
   Water     40.4            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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