ChemSpider 2D Image | 4-AMINO-5-FORMYL-2-METHYLPYRIMIDINE | C6H7N3O

4-AMINO-5-FORMYL-2-METHYLPYRIMIDINE

  • Molecular FormulaC6H7N3O
  • Average mass137.139 Da
  • Monoisotopic mass137.058914 Da
  • ChemSpider ID10467852

More details:

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

4-amino-2-methylpyrimidine-5-carbaldehyde
4-AMINO-5-FORMYL-2-METHYLPYRIMIDINE
5-pyrimidinecarboxaldehyde, 4-amino-2-methyl-
73-68-7 [RN]
[73-68-7] [RN]
4-amino-2-methyl-5-Pyrimidinecarbaldehyde
4-amino-2-methyl-5-pyrimidinecarboxaldehyde
4-amino-2-methylpyrimidine-5-carboxaldehyde
7-Nitro-1,4-benzodioxane-6-carboxylic Acid
MFCD09864101 [MDL number]

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

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 295.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.5±23.2 °C
Index of Refraction: 1.640
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 47.82
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 50.63
Polar Surface Area: 69 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 106.1±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00471 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):  3.492e+005
       log Kow used: -0.71 (estimated)
       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:
       Aldehydes
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.788E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6075
   Biowin6 (MITI Non-Linear Model):   0.6251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2136
 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):  0.628 Pa (0.00471 mm Hg)
  Log Koa (Koawin est  ): 9.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-006 
       Octanol/air (Koa) model:  0.000412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  0.0319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2483 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000277 (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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+008  hours   (1.006E+007 days)
    Half-Life from Model Lake : 2.634E+009  hours   (1.097E+008 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       3.98e-005       14.9         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement