ChemSpider 2D Image | Isobutanol-2-amine | C4H11NO

Isobutanol-2-amine

  • Molecular FormulaC4H11NO
  • Average mass89.136 Da
  • Monoisotopic mass89.084061 Da
  • ChemSpider ID13835861

More details:



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

Isobutanol-2-amine
1,1-Dimethyl-2-hydroxyethylamine
124-68-5 [RN]
1-Propanol, 2-amino-2-methyl- [ACD/Index Name]
2,2-Dimethyl-ethanolamine
204-709-8 [EINECS]
2-Amino-2-methyl-1-propanol [ACD/IUPAC Name]
2-Amino-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-Amino-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-Amino-2-methyl-propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08578_FLUKA [DBID]
08581_FLUKA [DBID]
A65182_ALDRICH [DBID]
A9199_SIAL [DBID]
AI3-03947 [DBID]
AMP 75 [DBID]
AMP 95 [DBID]
Amp-95 [DBID]
BRN 0505979 [DBID]
Caswell No. 037 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32639]
      white crystals or viscous liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents. May present an explosion hazard if heated. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-32639]
      20/21/36/37/39 Novochemy [NC-32639]
      36/38-52/53 Alfa Aesar A17814
      61 Alfa Aesar A17814
      GHS07 Biosynth Q-200228
      GHS07; GHS09 Novochemy [NC-32639]
      H315; H319; H412 Biosynth Q-200228
      H315-H319-H412 Alfa Aesar A17814
      H332; H403 Novochemy [NC-32639]
      Irritant/Hygroscopic/Store under Argon SynQuest 4156-1-X8, 60792
      P273; P280 Biosynth Q-200228
      P280g-P273-P305+P351+P338-P337+P313 Alfa Aesar A17814
      P305+P351+P338; P376; P270 Novochemy [NC-32639]
      R22 Novochemy [NC-32639]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17814
      Warning Biosynth Q-200228
      Warning Novochemy [NC-32639]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17814
      WARNING: Irritates skin and eyes Alfa Aesar A17814
  • Gas Chromatography
    • Retention Index (Kovats):

      820 (estimated with error: 89) NIST Spectra mainlib_227740, replib_56214, replib_157144
      1380 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 124685; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1384 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 124685; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1452 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 124685; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1460 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 124685; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1468 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 124685; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 167.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 67.2±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 95.8±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.495  (Modified Grain method)
    MP  (exp database):  25.5 deg C
    BP  (exp database):  165.5 deg C
    VP  (exp database):  1.00E+00 mm Hg at 20 deg C
    Subcooled liquid VP: 1.01 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.74 (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 :   6.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -7.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8337
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7592
   Biowin6 (MITI Non-Linear Model):   0.8234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6788
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 6.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  0.000135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4954 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.196
      Log Koc:  0.342 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.531E+005  hours   (3.554E+004 days)
    Half-Life from Model Lake : 9.306E+006  hours   (3.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0151          9.17         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr




                    

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