InChI=1/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	8439
Empirical Formula:	C₆H₁₅NO₂
Molecular Weight:	133.1888
Nominal Mass:	133 Da
Average Mass:	133.1888 Da
Monoisotopic Mass:	133.110279 Da

Systematic Name:

2,2'-(ethylimino)diethanol

SMILES:

OCCN(CC)CCO Copy

InChI:

InChI=1/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3 Copy

InChIKey:

AKNUHUCEWALCOI-UHFFFAOYAM

Std. InChI:

InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3 Copy

Std. InChIKey:

AKNUHUCEWALCOI-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-0.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3	ACD/LogD (pH 7.4):	-1.44
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1.06
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	21.7 Å²
Index of Refraction:	1.476	Molar Refractivity:	36.63 cm³
Molar Volume:	129.8 cm³	Polarizability:	14.52 10^-24cm³
Surface Tension:	41.7 dyne/cm	Density:	1.025 g/cm³
Flash Point:	123.9 °C	Enthalpy of Vaporization:	56.18 kJ/mol
Boiling Point:	246.4 °C at 760 mmHg	Vapour Pressure:	0.00449 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00245  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  247 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.01 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   2.94E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8008
   Biowin6 (MITI Non-Linear Model):   0.8825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0771
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 7.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  5.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.000412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5433 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.927E+006  hours   (2.47E+005 days)
    Half-Life from Model Lake : 6.466E+007  hours   (2.694E+006 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       0.00266         2.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

SimBioSys LASSO