ChemSpider 2D Image | 6-{3-[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid | C22H27N5O4

6-{3-[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid

  • Molecular FormulaC22H27N5O4
  • Average mass425.481 Da
  • Monoisotopic mass425.206299 Da
  • ChemSpider ID4981621

More details:

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

6-{3-[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid [ACD/IUPAC Name]
6-{3-[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{3-[(2,4-diamino-5-méthylpyrido[2,3-d]pyrimidin-6-yl)méthyl]-4-méthoxyphénoxy}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]- [ACD/Index Name]
6-[3-(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-4-methoxy-phenoxy]-hexanoic acid
D2J
Piritrexim analogue, 8

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

AIDS335713 [DBID]
AIDS-335713 [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: 734.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 398.2±35.7 °C
Index of Refraction: 1.645
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 12.53
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 146 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 328.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-015  (Modified Grain method)
    Subcooled liquid VP: 5.69E-012 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):  1.112
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -19.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5233
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0877  (months      )
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0313
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 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):  7.59E-010 Pa (5.69E-012 mm Hg)
  Log Koa (Koawin est  ): 23.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  9.14E+010 
   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 = 263.3571 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.242 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    :  3.429E+004
      Log Koc:  4.535 

 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: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.219E+017  hours   (3.841E+016 days)
    Half-Life from Model Lake : 1.006E+019  hours   (4.19E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.84e-009       0.975        1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement