InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1477
Empirical Formula:	C₄H₁₁NO₂
Molecular Weight:	105.1356
Nominal Mass:	105 Da
Average Mass:	105.1356 Da
Monoisotopic Mass:	105.078979 Da

Systematic Name:

2-amino-2-methylpropane-1,3-diol

SMILES:

OCC(N)(C)CO Copy

InChI:

InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 Copy

InChIKey:

UXFQFBNBSPQBJW-UHFFFAOYAW

Std. InChI:

InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 Copy

Std. InChIKey:

UXFQFBNBSPQBJW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	-1.17	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-4.25	ACD/LogD (pH 7.4):	-3.66
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	21.7 Å²
Index of Refraction:	1.493	Molar Refractivity:	27.15 cm³
Molar Volume:	93.3 cm³	Polarizability:	10.76 10^-24cm³
Surface Tension:	50.6 dyne/cm	Density:	1.126 g/cm³
Flash Point:	109.7 °C	Enthalpy of Vaporization:	59.19 kJ/mol
Boiling Point:	271.5 °C at 760 mmHg	Vapour Pressure:	0.000836 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    MP  (exp database):  110 deg C
    BP  (exp database):  151-152 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.00818 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: -1.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -9.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8448  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9218
   Biowin6 (MITI Non-Linear Model):   0.9236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9171
 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):  1.09 Pa (0.00818 mm Hg)
  Log Koa (Koawin est  ): 7.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.93E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4890 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00016 (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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+007  hours   (1.055E+006 days)
    Half-Life from Model Lake : 2.763E+008  hours   (1.151E+007 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       0.000558        8.7          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

User Data

experimental physchem properties

Melting Point: 111 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 151 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Appearance: white powder

Visual appearance of the given substance.

Stability: Stable. Combustible. May be moisture-sensitive. Incompatible with strong oxidizing agents,copper, aluminium, brass, strong acids.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 17000 mg kg-1, ORL-MUS LD50 3500 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses.

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases