ChemSpider 2D Image | UV6485000 | C5H7N3

UV6485000

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID7651

More details:






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

108-52-1 [RN]
203-591-5 [EINECS]
2-Amino-4-methylpyrimidine
2-Pyrimidinamine, 4-methyl- [ACD/Index Name]
4-Methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Methyl-2-pyrimidinamine [ACD/IUPAC Name]
4-Méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Methylpyrimidin-2-Amine
UV6485000
[108-52-1] [RN]
More...

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

MFCD00006101 [DBID]
A65700_ALDRICH [DBID]
AI3-08091 [DBID]
AIDS020787 [DBID]
AIDS-020787 [DBID]
BRN 0108506 [DBID]
CCRIS 4693 [DBID]
NSC 1939 [DBID]
NSC1939 [DBID]
ZINC00404289 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      160 °C TCI A1474
      158-161 °C Alfa Aesar
      158-160 °C Manchester Organics C18523
      158-161 °C Merck Millipore 2529, 814580
      160 °C Jean-Claude Bradley Open Melting Point Dataset 1965
      160.3 °C Jean-Claude Bradley Open Melting Point Dataset 20504
      155-160 °C Matrix Scientific
      158-161 °C Alfa Aesar A16081
      155-160 °C Matrix Scientific 073393
      155-160 °C SynQuest 66761,
      158-160 °C Oakwood
      155-160 °C SynQuest 66761, 3H30-1-M0
      160.3 °C Parchem – fine & specialty chemicals 45327
      158-160 °C Sigma-Aldrich ALDRICH-A65700
      158-160 °C Oakwood 003634
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-02775]
    • Safety:

      20/21/22 Novochemy [NC-02775]
      20/21/36/37/39 Novochemy [NC-02775]
      26-37 Alfa Aesar A16081
      36/37/38 Alfa Aesar A16081
      GHS07; GHS09 Novochemy [NC-02775]
      H304; H332; H403 Novochemy [NC-02775]
      H315-H319-H335 Alfa Aesar A16081
      IRRITANT Matrix Scientific 073393
      Irritant SynQuest 3H30-1-M0, 66761
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16081
      P309+P311; P211; P242 Novochemy [NC-02775]
      R22 Novochemy [NC-02775]
      Warning Alfa Aesar A16081
      Warning Novochemy [NC-02775]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16081
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 283.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 149.9±12.6 °C
Index of Refraction: 1.582
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.72
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.35
Polar Surface Area: 52 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 94.4±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    MP  (exp database):  160.3 deg C
    Subcooled liquid VP: 0.109 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):  4.729e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -3.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5165
   Biowin2 (Non-Linear Model)     :   0.5322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.2135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 4.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  3.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2848 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.862
      Log Koc:  0.896 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.5  hours   (6.352 days)
    Half-Life from Model Lake :       1751  hours   (72.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.72            7.71         1000       
   Water     53.4            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 543 hr




                    

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