ChemSpider 2D Image | 2,4-Diamino-6-pteridinecarbaldehyde | C7H6N6O

2,4-Diamino-6-pteridinecarbaldehyde

  • Molecular FormulaC7H6N6O
  • Average mass190.162 Da
  • Monoisotopic mass190.060303 Da
  • ChemSpider ID2338360

More details:






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

2,4-Diamino-6-pteridincarbaldehyd [German] [ACD/IUPAC Name]
2,4-Diamino-6-pteridinecarbaldehyde [ACD/IUPAC Name]
2,4-Diamino-6-ptéridinecarbaldéhyde [French] [ACD/IUPAC Name]
2,4-Diaminopteridine-6-carbaldehyde
6-Pteridinecarboxaldehyde, 2,4-diamino- [ACD/Index Name]
2,4-DA-6-FP
2,4-diamino-6-formylpteridine
2,4-diamino-6-pteridinecarboxaldehyde
4261-17-0 [RN]
Daptca
More...
  • Miscellaneous
    • Chemical Class:

      A member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. ChEBI CHEBI:137365

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

Density: 1.7±0.1 g/cm3
Boiling Point: 584.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.0±32.9 °C
Index of Refraction: 1.882
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.48
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.89
Polar Surface Area: 121 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 135.5±3.0 dyne/cm
Molar Volume: 112.7±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-007  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  2.482e+004
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3029e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2506
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 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):  0.000823 Pa (6.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8438 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.41
      Log Koc:  1.057 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.749E+012  hours   (1.979E+011 days)
    Half-Life from Model Lake : 5.181E+013  hours   (2.159E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.78e-009       4.77         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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