ChemSpider 2D Image | Allylamine | C3H7N

Allylamine

  • Molecular FormulaC3H7N
  • Average mass57.094 Da
  • Monoisotopic mass57.057850 Da
  • ChemSpider ID13835977

More details:



Featured data source



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

107-11-9 [RN]
203-463-9 [EINECS]
2-Propen-1-amin [German] [ACD/IUPAC Name]
2-Propen-1-amine [ACD/Index Name] [ACD/IUPAC Name]
2-Propén-1-amine [French] [ACD/IUPAC Name]
2-Propen-1-ylamine
3-Aminopropene
alilamina [Portuguese]
Allyl Amine
More...

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

48G762T011 [DBID]
UNII-48G762T011 [DBID]
145831_ALDRICH [DBID]
241075_ALDRICH [DBID]
479136_ALDRICH [DBID]
479144_ALDRICH [DBID]
AI3-23214 [DBID]
BRN 0635703 [DBID]
CCRIS 4746 [DBID]
HSDB 2065 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Air sensitive. Serious fire hazard. Highly flammable - note low flash point. May be ignited at temperaturesclose to ambient. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 106 mg kg-1, ORL-MUS LD50 57 mg kg-1, IPR-MUS LD50 49 mg kg-1, SKN-RBT LD50 35 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-9-16-24/25-45-61 Alfa Aesar L07162
      11-23/24/25-51/53 Alfa Aesar L07162
      22-43 Alfa Aesar 43092
      36/37 Alfa Aesar 43092
      6.1 Alfa Aesar L07162
      9-16-24/25-45-61 Alfa Aesar L07162
      Danger Alfa Aesar L07162
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L07162
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar L07162, 44607
      Gloves, safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      H225-H301-H311-H331-H411 Alfa Aesar L07162
      P210-P301+P310-P303+P361+P353-P361-P405-P501a Alfa Aesar L07162
      WARNING: Irritates skin and eyes Alfa Aesar 43092
  • Gas Chromatography
    • Retention Index (Kovats):

      553 (estimated with error: 83) NIST Spectra mainlib_134150, replib_112, replib_230504, replib_283404
      463 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 107119; 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
    • Retention Index (Normal Alkane):

      468 (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: 107119; 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.) NIST Spectra nist ri
      463 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107119; 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: 54.3±9.0 °C at 760 mmHg
Vapour Pressure: 246.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 76.8±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) =  0.21
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  60.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  257  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -88.2 deg C
    BP  (exp database):  53.3 deg C
    VP  (exp database):  2.42E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8988e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.82E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -3.128  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8742
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6435
   Biowin6 (MITI Non-Linear Model):   0.7517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8188
 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):  3.23E+004 Pa (242 mm Hg)
  Log Koa (Koawin est  ): 3.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-011 
       Octanol/air (Koa) model:  3.53E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-009 
       Mackay model           :  7.44E-009 
       Octanol/air (Koa) model:  2.83E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9862 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.4E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  1.82E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      25.08  hours   (1.045 days)
    Half-Life from Model Lake :        337  hours   (14.04 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.719           3.82         1000       
   Water     48.6            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 304 hr




                    

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