ChemSpider 2D Image | 2-[[2-(3,5-dimethyl-1-pyrazolyl)-6-methyl-4-pyrimidinyl]amino]ethanol | C12H17N5O

2-[[2-(3,5-dimethyl-1-pyrazolyl)-6-methyl-4-pyrimidinyl]amino]ethanol

  • Molecular FormulaC12H17N5O
  • Average mass247.296 Da
  • Monoisotopic mass247.143311 Da
  • ChemSpider ID1448269

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

2-[[2-(3,5-dimethyl-1-pyrazolyl)-6-methyl-4-pyrimidinyl]amino]ethanol
2-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinyl]amino}ethanol [ACD/IUPAC Name]
2-{[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[2-(3,5-Diméthyl-1H-pyrazol-1-yl)-6-méthyl-4-pyrimidinyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]amino}ethanol
Ethanol, 2-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinyl]amino]- [ACD/Index Name]
2-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]ethanol
2-[2-(3,5-Dimethyl-pyrazol-1-yl)-6-methyl-pyrimidin-4-ylamino]-ethanol
2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]amino}ethan-1-ol
378756-88-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0004429.P001 [DBID]
CBMicro_004360 [DBID]
MLS000554302 [DBID]
SMR000146619 [DBID]
ZINC02240857 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 273.0±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 69.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.71
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.13
    ACD/KOC (pH 5.5): 59.22
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.21
    ACD/KOC (pH 7.4): 61.47
    Polar Surface Area: 76 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 193.1±7.0 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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  3411
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -16.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7188
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2195
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5632
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 16.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  4.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2529 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+015  hours   (1.042E+014 days)
    Half-Life from Model Lake : 2.729E+016  hours   (1.137E+015 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       5.44e-011       1.19         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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