ChemSpider 2D Image | 2-({4-Amino-6-[(4-methoxyphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethanol | C13H16N6O4

2-({4-Amino-6-[(4-methoxyphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethanol

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID3064055

More details:

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

2-({4-Amino-6-[(4-methoxyphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethanol [ACD/IUPAC Name]
2-({4-Amino-6-[(4-methoxyphenyl)amino]-5-nitro-2-pyrimidinyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({4-Amino-6-[(4-méthoxyphényl)amino]-5-nitro-2-pyrimidinyl}amino)éthanol [French] [ACD/IUPAC Name]
2-({4-amino-6-[(4-methoxyphenyl)amino]-5-nitropyrimidin-2-yl}amino)ethanol
Ethanol, 2-[[4-amino-6-[(4-methoxyphenyl)amino]-5-nitro-2-pyrimidinyl]amino]- [ACD/Index Name]
2-({4-amino-6-[(4-methoxyphenyl)amino]-5-nitropyrimidin-2-yl}amino)ethan-1-ol
2-[[4-amino-6-(4-methoxyanilino)-5-nitropyrimidin-2-yl]amino]ethanol
2-[4-Amino-6-(4-methoxy-phenylamino)-5-nitro-pyrimidin-2-ylamino]-ethanol
836625-13-9 [RN]

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

ZINC05055017 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 601.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 317.6±34.3 °C
    Index of Refraction: 1.728
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.08
    ACD/KOC (pH 5.5): 168.65
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.12
    ACD/KOC (pH 7.4): 169.38
    Polar Surface Area: 151 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 81.9±3.0 dyne/cm
    Molar Volume: 213.5±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-013  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  1.117e+004
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7959.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -15.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1206
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.1587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4130
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3100
 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):  9.63E-009 Pa (7.22E-011 mm Hg)
  Log Koa (Koawin est  ): 15.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  1.63E+003 
   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 = 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.56
      Log Koc:  1.836 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.493E+014  hours   (1.455E+013 days)
    Half-Life from Model Lake :  3.81E+015  hours   (1.588E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.14e-007       1.19         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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