InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

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Search term: LENZDBCJOHFCAS-UHFFFAOYAN
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Inherent Properties, Identifiers and References

ChemSpider ID:	6257
Empirical Formula:	C₄H₁₁NO₃
Molecular Weight:	121.135
Nominal Mass:	121 Da
Average Mass:	121.135 Da
Monoisotopic Mass:	121.073893 Da

Systematic Name:

2-amino-2-(hydroxymethyl)propane-1,3-diol

SMILES:

OCC(N)(CO)CO Copy

InChI:

InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 Copy

InChIKey:

LENZDBCJOHFCAS-UHFFFAOYAN

Std. InChI:

InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2 Copy

Std. InChIKey:

LENZDBCJOHFCAS-UHFFFAOYSA-N

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Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3-Propanediol, 2-amino-2- (hydroxymethyl)-

1,3-propanediol, 2-amino-2-(hydroxymethyl)-

2-Amino-2-(hydroxymethyl)propan-1,3-diol

2-Amino-2-(hydroxymethyl)propane-1,3-diol

2-amino-2-(hydroxyméthyl)propane-1,3-diol

2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL

Trimethylol Aminomethane

Tris (VAN)

Tris(Hydroxymethyl)-Aminomethane

Trometamol (JAN)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

04577_FLUKA

21685_FLUKA

252859_SIAL

93286_FLUKA

93350_FLUKA

93362_FLUKA

93367_FLUKA

93440_FLUKA

AI3-03948

AIDS124022

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Predicted Properties

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

ACD/LogP:	-1.38	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-4.43	ACD/LogD (pH 7.4):	-3.51
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:	4	#H bond donors:	5
#Freely Rotating Bonds:	7	Polar Surface Area:	30.93 Å²
Index of Refraction:	1.544	Molar Refractivity:	28.68 cm³
Molar Volume:	90.8 cm³	Polarizability:	11.37 10^-24cm³
Surface Tension:	73.2 dyne/cm	Density:	1.334 g/cm³
Flash Point:	169.7 °C	Enthalpy of Vaporization:	69.73 kJ/mol
Boiling Point:	357 °C at 760 mmHg	Vapour Pressure:	1.57E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    BP  (exp database):  219-220 @ 10 mm Hg deg C
    Subcooled liquid VP: 7.48E-005 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: -1.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.5e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  550000.00
       Exper. Ref:  MERCK INDEX (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -10.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1360
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0843
   Biowin6 (MITI Non-Linear Model):   0.9691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1554
 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):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4826 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.433E+008  hours   (3.097E+007 days)
    Half-Life from Model Lake : 8.108E+009  hours   (3.378E+008 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       2.27e-005       7.67         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

User Data

experimental physchem properties

Melting Point: 171-172

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

Melting Point: 171-172

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

Melting Point: 172 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: 219-220/10mm

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

Boiling Point: 219-220/10mm

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

Boiling Point: 219 at 10 mm Hg

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

Specific Gravity: 1.353

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.353

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Appearance: white crystals

Visual appearance of the given substance.

Stability: Stable. Incompatible with bases, strong oxidizing agents. Protect from moisture.

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

Toxicity: ORL-RAT LD50 5900 mg kg-1, IVN-RAT LD50 1800 mg kg-1, IVN-MUS LD50 1210 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: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO

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