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ChemSpider 2D Image | Cycloheptanamine | C7H15N

Cycloheptanamine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID2796

More details:

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

226-693-1 [EINECS]
5452-35-7 [RN]
Aminocycloheptane
Cycloheptanamin [German] [ACD/IUPAC Name]
Cycloheptanamine [ACD/IUPAC Name]
Cycloheptanamine [French] [ACD/IUPAC Name]
Cycloheptylamine
[5452-35-7] [RN]
69163-89-9 [RN]
Cycloheptanamine-
More...

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

MFCD00004153 [DBID]
28890_FLUKA [DBID]
AI3-52207 [DBID]
C99604_ALDRICH [DBID]
NCIOpen2_000090 [DBID]
NSC 18962 [DBID]
NSC18962 [DBID]
NSC63808 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10/1/1934 12:00:00 AM Alfa Aesar L01699
      10-34 Alfa Aesar L01699
      23-26-36/37/39-45 Alfa Aesar L01699
      3 Alfa Aesar L01699
      CORROSIVE Alfa Aesar L01699
      Danger Alfa Aesar L01699
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L01699
      H314-H226 Alfa Aesar L01699
      Oct-34 Alfa Aesar L01699
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L01699
  • Gas Chromatography

    • Retention Index (Kovats):

      1044 (estimated with error: 83) NIST Spectra mainlib_342533, replib_108512, replib_228358

    • Retention Index (Normal Alkane):

      987.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 5452357; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 163.4±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 131.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.665e+004
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5394
   Biowin6 (MITI Non-Linear Model):   0.5653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3327
 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):  203 Pa (1.52 mm Hg)
  Log Koa (Koawin est  ): 5.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-008 
       Octanol/air (Koa) model:  4.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  3.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7740 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.47
      Log Koc:  1.872 

 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 = 0.934 (BCF = 8.592)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.13  hours   (1.464 days)
    Half-Life from Model Lake :      472.4  hours   (19.68 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.569           4.52         1000       
   Water     30.2            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 404 hr

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