ChemSpider 2D Image | Ucb-11056 | C12H21N5O2

Ucb-11056

  • Molecular FormulaC12H21N5O2
  • Average mass267.327 Da
  • Monoisotopic mass267.169525 Da
  • ChemSpider ID115781

More details:

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

127390-77-6 [RN]
2-{[4-(4-Morpholinyl)-6-propyl-1,3,5-triazin-2-yl]amino}ethanol [ACD/IUPAC Name]
2-{[4-(4-Morpholinyl)-6-propyl-1,3,5-triazin-2-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-(4-Morpholinyl)-6-propyl-1,3,5-triazin-2-yl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[4-(Morpholin-4-yl)-6-propyl-1,3,5-triazin-2-yl]amino}ethanol
Ethanol, 2-[[4-(4-morpholinyl)-6-propyl-1,3,5-triazin-2-yl]amino]- [ACD/Index Name]
Ucb-11056
μ6BC50P47
2-((4-(4-Morpholinyl)-6-propyl-1,3,5-triazin-2-yl)amino)ethanol
2-((4-Morpholino-6-propyl-1,3,5-triazin-2-yl)amino)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ucb 11056 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.7±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 30.59
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.08
Polar Surface Area: 83 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 215.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  1011
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0568
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.0593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3228
 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):  1.32E-005 Pa (9.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6193 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (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 = -0.523 (BCF = 0.2999)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+010  hours   (1.166E+009 days)
    Half-Life from Model Lake : 3.054E+011  hours   (1.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.61e-006       2.77         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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