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ChemSpider 2D Image | 2-Aminopropane | C3H9N

2-Aminopropane

  • Molecular FormulaC3H9N
  • Average mass59.110 Da
  • Monoisotopic mass59.073498 Da
  • ChemSpider ID6123

More details:



Featured data source



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

2-Aminopropane
200-860-9 [EINECS]
2-Amino-propaan [Dutch]
2-Aminopropan [German]
2-AMINO-PROPANE
2-Propanamin [German]
2-Propanamine
2-Propanamine [French]
75-31-0 [RN]
Dimethylmethaneamine
More...

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

MFCD00008082 [DBID]
UNII:P8W26T4MTD [DBID]
109061_ALDRICH [DBID]
442629_SUPELCO [DBID]
45945_RIEDEL [DBID]
471291_ALDRICH [DBID]
59330_FLUKA [DBID]
AI3-15636 [DBID]
c0656 [DBID]
C06748 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      498 (estimated with error: 83) NIST Spectra mainlib_341956, replib_154506, replib_229257
      469 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 75310; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
      468 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75310; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 75310; Active phase: Apiezon L; Carrier gas: N2 or He; Substrate: Chromosorb G, AW; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Kapustin, Yu.P.; Golovnya, P.B., Retention indices of some isoaliphatic and heterocyclic nitrogenous bases, Zh. Anal. Khim., 31, 1976, 1378-1380.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 75310; 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
      725 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 75310; 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
      740 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 75310; 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., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75310; 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., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 75310; 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
    • Retention Index (Normal Alkane):

      465 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75310; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75310; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      469 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75310; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 30.9±8.0 °C at 760 mmHg
Vapour Pressure: 607.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.8±0.0 kJ/mol
Flash Point: -32.2±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 82.1±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) =  0.27
    Log Kow (Exper. database match) =  0.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95.1 deg C
    BP  (exp database):  31.7 deg C
    VP  (exp database):  5.80E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.381e+005
       log Kow used: 0.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  DORIGAN,J ET AL. (1976)  @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5379e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DORIGAN,J ET AL. (1976)  @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.51E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (exp database)
  Log Kaw used:  -2.734  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8732
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5197
   Biowin6 (MITI Non-Linear Model):   0.6163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6884
 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):  7.73E+004 Pa (580 mm Hg)
  Log Koa (Koawin est  ): 2.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-011 
       Octanol/air (Koa) model:  2.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-009 
       Mackay model           :  3.1E-009 
       Octanol/air (Koa) model:  1.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3766 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.32
      Log Koc:  1.420 

 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: 0.26 (expkow database)

 Volatilization from Water:
    Henry LC:  4.51E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.77  hours
    Half-Life from Model Lake :      181.9  hours   (7.579 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            6.52         1000       
   Water     48.9            360          1000       
   Soil      49.5            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 272 hr




                    

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