ChemSpider 2D Image | 3-Amino-4-{4-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-1-piperazinyl}-4-oxobutanamide | C22H27N9O4

3-Amino-4-{4-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-1-piperazinyl}-4-oxobutanamide

  • Molecular FormulaC22H27N9O4
  • Average mass481.508 Da
  • Monoisotopic mass481.218597 Da
  • ChemSpider ID9458041

More details:

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

1-Piperazinebutanamide, β-amino-4-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-γ-oxo- [ACD/Index Name]
3-Amino-4-{4-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-1-piperazinyl}-4-oxobutanamid [German] [ACD/IUPAC Name]
3-Amino-4-{4-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-1-piperazinyl}-4-oxobutanamide [ACD/IUPAC Name]
3-Amino-4-{4-[2-amino-6-(3,4-diméthoxyphényl)-4-ptéridinyl]-1-pipérazinyl}-4-oxobutanamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 835.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 459.4±37.1 °C
Index of Refraction: 1.665
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.44
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.43
Polar Surface Area: 189 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 344.5±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-018  (Modified Grain method)
    Subcooled liquid VP: 3.91E-015 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):  2295
       log Kow used: -1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.815e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -26.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5451  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2798
 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):  5.21E-013 Pa (3.91E-015 mm Hg)
  Log Koa (Koawin est  ): 24.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+006 
       Octanol/air (Koa) model:  2.65E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.8380 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.919 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.538E+024  hours   (2.307E+023 days)
    Half-Life from Model Lake : 6.041E+025  hours   (2.517E+024 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       1.36e-012       0.931        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement