ChemSpider 2D Image | 2-Propen-1-ol, 3-(bis(2-hydroxyethyl)amino)-2-((2-hydroxyethyl)(hydroxymethyl)amino)- | C10H22N2O5

2-Propen-1-ol, 3-(bis(2-hydroxyethyl)amino)-2-((2-hydroxyethyl)(hydroxymethyl)amino)-

  • Molecular FormulaC10H22N2O5
  • Average mass250.292 Da
  • Monoisotopic mass250.152878 Da
  • ChemSpider ID2300904

  • Double-bond stereo - Double-bond stereo

More details:

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

Forcide 78
(2Z)-3-[Bis(2-hydroxyethyl)amino]-2-[(2-hydroxyethyl)(hydroxymethyl)amino]-2-propen-1-ol [ACD/IUPAC Name]
(2Z)-3-[Bis(2-hydroxyethyl)amino]-2-[(2-hydroxyethyl)(hydroxymethyl)amino]-2-propen-1-ol [German] [ACD/IUPAC Name]
(2Z)-3-[Bis(2-hydroxyéthyl)amino]-2-[(2-hydroxyéthyl)(hydroxyméthyl)amino]-2-propén-1-ol [French] [ACD/IUPAC Name]
2-Propen-1-ol, 3-(bis(2-hydroxyethyl)amino)-2-((2-hydroxyethyl)(hydroxymethyl)amino)-
2-Propen-1-ol, 3-[bis(2-hydroxyethyl)amino]-2-[(2-hydroxyethyl)(hydroxymethyl)amino]-, (2Z)- [ACD/Index Name]
2-Hydroxymethylaminoethanol-tri-N-ethylhydroxy-2-aminomethylene
77044-78-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 329.5±28.8 °C
Index of Refraction: 1.585
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.34
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 108 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 189.1±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) =  -5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-010 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):  1e+006
       log Kow used: -5.38 (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:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.38  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.6451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0051
   Biowin6 (MITI Non-Linear Model):   0.8915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.8E-008 Pa (4.35E-010 mm Hg)
  Log Koa (Koawin est  ): 8.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.7 
       Octanol/air (Koa) model:  7.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00627 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.7694 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  16.36
      Log Koc:  1.214 

 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: -5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+012  hours   (1.218E+011 days)
    Half-Life from Model Lake : 3.188E+013  hours   (1.328E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.86e-005       1.02         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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