ChemSpider 2D Image | mebanazine | C8H12N2

mebanazine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID5944

More details:






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

(1-Phenylethyl)hydrazin [German] [ACD/IUPAC Name]
(1-Phenylethyl)hydrazine [ACD/IUPAC Name]
(1-Phényléthyl)hydrazine [French] [ACD/IUPAC Name]
1-(1-phenylethyl)hydrazine
1722
200-615-6 [EINECS]
65-64-5 [RN]
actamol
a-Methylbenzylhydrazine
a-Phenethyl Hydrazine
More...

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

38M8S7HXEW [DBID]
9RJ47D5YKU [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 65645; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 262.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 129.6±25.1 °C
Index of Refraction: 1.546
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 61.51
Polar Surface Area: 38 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0636  (Modified Grain method)
    BP  (exp database):  69 @ 0.65 mm Hg deg C
    Subcooled liquid VP: 0.0812 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9528
       log Kow used: 1.12 (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]:  1.196E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -6.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0343
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5306
 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):  10.8 Pa (0.0812 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-007 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.22E-005 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8352 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.165 (BCF = 1.463)
       log Kow used: 1.12 (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:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0625          2.99         1000       
   Water     35              360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 556 hr




                    

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