ChemSpider 2D Image | Ethyl 4-(5-{[(2,4-diamino-6-quinazolinyl)methyl]amino}-2-methoxyphenoxy)butanoate | C22H27N5O4

Ethyl 4-(5-{[(2,4-diamino-6-quinazolinyl)methyl]amino}-2-methoxyphenoxy)butanoate

  • Molecular FormulaC22H27N5O4
  • Average mass425.481 Da
  • Monoisotopic mass425.206299 Da
  • ChemSpider ID13166978

More details:

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

4-(5-{[(2,4-Diamino-6-quinazolinyl)méthyl]amino}-2-méthoxyphénoxy)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[5-[[(2,4-diamino-6-quinazolinyl)methyl]amino]-2-methoxyphenoxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-(5-{[(2,4-diamino-6-quinazolinyl)methyl]amino}-2-methoxyphenoxy)butanoate [ACD/IUPAC Name]
ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
Ethyl-4-(5-{[(2,4-diamino-6-chinazolinyl)methyl]amino}-2-methoxyphenoxy)butanoat [German] [ACD/IUPAC Name]
DQ1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.5±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.79
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 10.02
ACD/KOC (pH 7.4): 103.04
Polar Surface Area: 135 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 328.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  7.899
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25274 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 :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2817
   Biowin2 (Non-Linear Model)     :   0.4556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8780  (months      )
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1005
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1046
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 20.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  2.76E+007 
   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 = 422.5623 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.225 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    :  1.365E+004
      Log Koc:  4.135 

 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 = 1.491 (BCF = 30.95)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.842E+015  hours   (3.268E+014 days)
    Half-Life from Model Lake : 8.555E+016  hours   (3.565E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2e-008          0.607        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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