ChemSpider 2D Image | Tuaminoheptane | C7H17N

Tuaminoheptane

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID5401

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

(±)-2-Aminoheptane
(±)-2-Heptylamine
123-82-0 [RN]
2-Heptanamin [German] [ACD/IUPAC Name]
2-Heptanamine [ACD/IUPAC Name]
2-Heptanamine [French] [ACD/IUPAC Name]
DL-2-Aminoheptane
Heptan-2-amine
tuamine
More...

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

08040_FLUKA [DBID]
A56205_ALDRICH [DBID]
AI3-16557 [DBID]
BRN 0635676 [DBID]
DivK1c_000267 [DBID]
KBio1_000267 [DBID]
KBio2_001028 [DBID]
KBio2_003596 [DBID]
KBio2_006164 [DBID]
KBio3_002160 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-34 Alfa Aesar B22863
      26-36/37/39-45 Alfa Aesar B22863
      3 Alfa Aesar B22863
      Danger Alfa Aesar B22863
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B22863
      Flammable/Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon SynQuest 3130-1-X7, 71898
      H314-H226-H302-H312-H332 Alfa Aesar B22863
      P280-P305+P351+P338-P309-P310 Alfa Aesar B22863
  • Gas Chromatography
    • Retention Index (Kovats):

      896 (estimated with error: 83) NIST Spectra mainlib_136512, mainlib_118242, replib_46362, replib_238623
      1079 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 70 C; CAS no: 123820; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      802 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 123820; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      807 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 123820; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      810 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 123820; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
    • Retention Index (Linear):

      1158 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 123820; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 145.4±8.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 148.1±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) =  2.23
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9487
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9061.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.269E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2673  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.6392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4746
 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):  711 Pa (5.33 mm Hg)
  Log Koa (Koawin est  ): 5.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-009 
       Octanol/air (Koa) model:  3.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-007 
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9142 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.1
      Log Koc:  2.504 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.24  hours
    Half-Life from Model Lake :      267.2  hours   (11.13 days)

 Removal In Wastewater Treatment:
    Total removal:               4.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                2.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            5.25         1000       
   Water     28.8            208          1000       
   Soil      70              416          1000       
   Sediment  0.148           1.87e+003    0          
     Persistence Time: 260 hr




                    

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