ChemSpider 2D Image | Phenelzine | C8H12N2

Phenelzine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID3547

More details:



Featured data source



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

(2-Phenethyl)hydrazine
(2-Phenylethyl)hydrazin [German] [ACD/IUPAC Name]
(2-Phenylethyl)hydrazine [ACD/IUPAC Name]
(2-Phényléthyl)hydrazine [French] [ACD/IUPAC Name]
1-(2-Phenethyl)hydrazine
200-117-9 [EINECS]
2-Phenelzine
51-71-8 [RN]
919
b-Phenylethylhydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W 1544 [DBID]
BRN 0742354 [DBID]
C07430 [DBID]
DivK1c_000062 [DBID]
KBio1_000062 [DBID]
KBio2_001331 [DBID]
KBio2_002265 [DBID]
KBio2_003899 [DBID]
KBio2_004833 [DBID]
KBio2_006467 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1335 (estimated with error: 83) NIST Spectra mainlib_335136, replib_121438
      1328 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 51718; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1329 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 130 C; CAS no: 51718; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      1330 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 51718; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 51718; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1340 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 51718; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 281.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 143.7±25.1 °C
Index of Refraction: 1.550
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.22
Polar Surface Area: 38 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 134.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0485  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  74 @ 0.1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.277e+004
       log Kow used: 0.97 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -6.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8655
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.19 Pa (0.0464 mm Hg)
  Log Koa (Koawin est  ): 7.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6779 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+005  hours   (8398 days)
    Half-Life from Model Lake : 2.199E+006  hours   (9.162E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0642          3.22         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 551 hr




                    

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