ChemSpider 2D Image | Ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate | C24H31N5O4

Ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate

  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID4981634

More details:

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

6-{3-[(2,4-Diamino-5-méthylpyrido[2,3-d]pyrimidin-6-yl)méthyl]-4-méthoxyphénoxy}hexanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate [ACD/IUPAC Name]
Ethyl-6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]-, ethyl ester [ACD/Index Name]
6-[3-(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-4-methoxy-phenoxy]-hexanoic acid ethyl ester
D2N
Piritrexim analogue,32

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

AIDS335726 [DBID]
AIDS-335726 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.7±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 42.10
ACD/KOC (pH 5.5): 266.74
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 361.18
ACD/KOC (pH 7.4): 2288.29
Polar Surface Area: 135 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 370.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  0.06468
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -16.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.2228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0702
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 21.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.29E+009 
   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 = 263.9932 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.172 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    :  3.383E+005
      Log Koc:  5.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.213 (BCF = 1634)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.235E+015  hours   (9.311E+013 days)
    Half-Life from Model Lake : 2.438E+016  hours   (1.016E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       1.69e-007       0.972        1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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