InChI=1/C7H17NO/c1-4-7(2)8(3)5-6-9/h7,9H,4-6H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	209511
Empirical Formula:	C₇H₁₇NO
Molecular Weight:	131.216
Nominal Mass:	131 Da
Average Mass:	131.216 Da
Monoisotopic Mass:	131.131014 Da

Systematic Name:

2-[butan-2-yl(methyl)amino]ethanol

SMILES:

OCCN(C(C)CC)C Copy

InChI:

InChI=1/C7H17NO/c1-4-7(2)8(3)5-6-9/h7,9H,4-6H2,1-3H3 Copy

InChIKey:

WGZSNQQEBQLUIN-UHFFFAOYAI

Std. InChI:

InChI=1S/C7H17NO/c1-4-7(2)8(3)5-6-9/h7,9H,4-6H2,1-3H3 Copy

Std. InChIKey:

WGZSNQQEBQLUIN-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	1.08	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	12.47 Å²
Index of Refraction:	1.444	Molar Refractivity:	39.69 cm³
Molar Volume:	149.2 cm³	Polarizability:	15.73 10^-24cm³
Surface Tension:	30.4 dyne/cm	Density:	0.879 g/cm³
Flash Point:	53.1 °C	Enthalpy of Vaporization:	48.52 kJ/mol
Boiling Point:	180.5 °C at 760 mmHg	Vapour Pressure:	0.263 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.152  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.714e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7513e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.5372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4326
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 7.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  4.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  0.000333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7847 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.436
      Log Koc:  0.975 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+005  hours   (6734 days)
    Half-Life from Model Lake : 1.763E+006  hours   (7.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0741          2.43         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 511 hr

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