ChemSpider 2D Image | 2-{[6-Methyl-2-(4-morpholinyl)-4-pyrimidinyl]amino}ethanol | C11H18N4O2

2-{[6-Methyl-2-(4-morpholinyl)-4-pyrimidinyl]amino}ethanol

  • Molecular FormulaC11H18N4O2
  • Average mass238.286 Da
  • Monoisotopic mass238.142975 Da
  • ChemSpider ID1474398

More details:






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

2-{[6-Methyl-2-(4-morpholinyl)-4-pyrimidinyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[6-Methyl-2-(4-morpholinyl)-4-pyrimidinyl]amino}ethanol [ACD/IUPAC Name]
2-{[6-Méthyl-2-(4-morpholinyl)-4-pyrimidinyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[6-Methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethanol
Ethanol, 2-[[6-methyl-2-(4-morpholinyl)-4-pyrimidinyl]amino]- [ACD/Index Name]
2-(6-Methyl-2-morpholin-4-yl-pyrimidin-4-ylamino)-ethanol
2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
381182-68-9 [RN]
AC1LZBLD
AGN-PC-0KAALY
More...

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

ChemDiv2_003976 [DBID]
EU-0010645 [DBID]
MLS000554297 [DBID]
SMR000146614 [DBID]
ZINC02298372 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 496.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 254.0±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 71 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 188.9±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  4.134e+004
       log Kow used: -0.21 (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 :   4.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0611
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1507
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5364
 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):  9.12E-005 Pa (6.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.0789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.7999 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.574 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.927E+010  hours   (8.029E+008 days)
    Half-Life from Model Lake : 2.102E+011  hours   (8.759E+009 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       1.61e-006       0.886        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

Click to predict properties on the Chemicalize site






Advertisement