ChemSpider 2D Image | 2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol | C13H16N4O2

2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID9520921

More details:

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

2-((2-((4-methoxyphenyl)amino)pyrimidin-4-yl)amino)ethan-1-ol
2-({2-[(4-Methoxyphenyl)amino]-4-pyrimidinyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({2-[(4-Methoxyphenyl)amino]-4-pyrimidinyl}amino)ethanol [ACD/IUPAC Name]
2-({2-[(4-Méthoxyphényl)amino]-4-pyrimidinyl}amino)éthanol [French] [ACD/IUPAC Name]
2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol
671225-39-1 [RN]
Ethanol, 2-[[2-[(4-methoxyphenyl)amino]-4-pyrimidinyl]amino]- [ACD/Index Name]
1049741-55-0 [RN]
2-((2-((4-Methoxyphenyl)amino)pyrimidin-4-yl)amino)ethanol
2-({2-[(4-methoxyphenyl)amino]pyrimidin-4-yl}amino)ethan-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.3±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.5±32.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 74.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.86
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.78
    ACD/KOC (pH 7.4): 133.35
    Polar Surface Area: 79 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 199.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    Subcooled liquid VP: 6.6E-008 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):  4031
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -12.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.2432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1273
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0089
 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):  8.8E-006 Pa (6.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  9.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6745 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.22
      Log Koc:  1.547 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+011  hours   (8.746E+009 days)
    Half-Life from Model Lake :  2.29E+012  hours   (9.541E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.01e-006       1.19         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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