ChemSpider 2D Image | 4-Pyrimidinamine | C4H5N3

4-Pyrimidinamine

  • Molecular FormulaC4H5N3
  • Average mass95.103 Da
  • Monoisotopic mass95.048347 Da
  • ChemSpider ID62181

More details:






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

4(3H)-Pyrimidinimine [French] [ACD/Index Name] [ACD/IUPAC Name]
4-Aminopyrimidine
4-Pyrimidinamin [German] [ACD/IUPAC Name]
4-Pyrimidinamine [ACD/Index Name] [ACD/IUPAC Name]
4-Pyrimidinamine [French] [ACD/Index Name] [ACD/IUPAC Name]
pyrimidin-4-amine
163133-86-6 [RN]
163133-87-7 [RN]
3,4-Dihydro-4-iminopyrimidine
More...

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

261823_ALDRICH [DBID]
MFCD00006112 [DBID]
NSC 401236 [DBID]
NSC401236 [DBID]
ZINC01593930 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      152 °C TCI A2251
      147-152 °C Alfa Aesar
      147-152 °C Manchester Organics N17230
      155 °C Jean-Claude Bradley Open Melting Point Dataset 23310
      150 °C Jean-Claude Bradley Open Melting Point Dataset 4612
      147-152 °C Matrix Scientific
      147-152 °C Alfa Aesar H27367
      147-152 °C Matrix Scientific 072535
      147-152 °C SynQuest 68131, 3H30-1-A0
      148-150 °C Oakwood [013417]
      148-150 °C LabNetwork LN00001700
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-00798]
    • Safety:

      20/21/22 Novochemy [NC-00798]
      20/21/36/37/39 Novochemy [NC-00798]
      26-37 Alfa Aesar H27367
      36/37/38 Alfa Aesar H27367
      GHS07; GHS09 Novochemy [NC-00798]
      H304; H332 Novochemy [NC-00798]
      H315-H319-H335 Alfa Aesar H27367
      IRRITANT Alfa Aesar H27367
      IRRITANT Matrix Scientific 072535
      Irritant SynQuest 3H30-1-A0, 68131
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27367
      P305+P351+P338; P376; P270 Novochemy [NC-00798]
      R52/53 Novochemy [NC-00798]
      Warning Alfa Aesar H27367
      Warning Novochemy [NC-00798]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27367
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 122.6±7.0 °C
Index of Refraction: 1.598
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.59
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.98
Polar Surface Area: 52 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 78.2±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) =  -0.98
    Log Kow (Exper. database match) =  -0.25
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 0.286 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):  1.974e+005
       log Kow used: -0.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (exp database)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4685
   Biowin2 (Non-Linear Model)     :   0.4381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.2524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  38.1 Pa (0.286 mm Hg)
  Log Koa (Koawin est  ): 7.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-008 
       Octanol/air (Koa) model:  3.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-006 
       Mackay model           :  6.29E-006 
       Octanol/air (Koa) model:  0.000262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6978 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.854
      Log Koc:  0.686 

 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: -0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.543E+005  hours   (2.31E+004 days)
    Half-Life from Model Lake : 6.047E+006  hours   (2.52E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.024           20.2         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.98
    Log Kow (Exper. database match) =  -0.25
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 0.286 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):  1.974e+005
       log Kow used: -0.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (exp database)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4685
   Biowin2 (Non-Linear Model)     :   0.4381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.2524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  38.1 Pa (0.286 mm Hg)
  Log Koa (Koawin est  ): 7.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-008 
       Octanol/air (Koa) model:  3.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-006 
       Mackay model           :  6.29E-006 
       Octanol/air (Koa) model:  0.000262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6978 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.854
      Log Koc:  0.686 

 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: -0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.543E+005  hours   (2.31E+004 days)
    Half-Life from Model Lake : 6.047E+006  hours   (2.52E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.024           20.2         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr




                    

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