ChemSpider 2D Image | 2-[2-({4-Amino-6-[(3,4-dimethylphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethoxy]ethanol | C16H22N6O4

2-[2-({4-Amino-6-[(3,4-dimethylphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethoxy]ethanol

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID3114539

More details:

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

2-[2-({4-Amino-6-[(3,4-dimethylphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-({4-Amino-6-[(3,4-dimethylphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-({4-Amino-6-[(3,4-diméthylphényl)amino]-5-nitro-2-pyrimidinyl}amino)éthoxy]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[4-amino-6-[(3,4-dimethylphenyl)amino]-5-nitro-2-pyrimidinyl]amino]ethoxy]- [ACD/Index Name]
2-(2-((4-amino-6-((3,4-dimethylphenyl)amino)-5-nitropyrimidin-2-yl)amino)ethoxy)ethanol
2-[2-({4-amino-6-[(3,4-dimethylphenyl)amino]-5-nitropyrimidin-2-yl}amino)ethoxy]ethan-1-ol
2-[2-({4-amino-6-[(3,4-dimethylphenyl)amino]-5-nitropyrimidin-2-yl}amino)ethoxy]ethanol
2-[2-[[4-amino-6-(3,4-dimethylanilino)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
573943-29-0 [RN]

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

ZINC04306079 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 334.6±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.88
    ACD/KOC (pH 5.5): 423.48
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.03
    ACD/KOC (pH 7.4): 425.44
    Polar Surface Area: 151 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 261.4±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  1459
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2702.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -16.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5106
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8255  (months      )
   Biowin4 (Primary Survey Model) :   2.8740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5588
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2618
 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):  8.12E-010 Pa (6.09E-012 mm Hg)
  Log Koa (Koawin est  ): 17.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  2.79E+004 
   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 = 248.8502 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   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    :  88.05
      Log Koc:  1.945 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+015  hours   (4.832E+013 days)
    Half-Life from Model Lake : 1.265E+016  hours   (5.272E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.44e-006       1.03         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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