ChemSpider 2D Image | 2-Methyl-3-phenyl-2H-azirene | C9H9N

2-Methyl-3-phenyl-2H-azirene

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID272472

More details:

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

2H-Azirine, 2-methyl-3-phenyl- [ACD/Index Name]
2-Methyl-3-phenyl-2H-aziren [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-2H-azirene [ACD/IUPAC Name]
2-Méthyl-3-phényl-2H-azirène [French] [ACD/IUPAC Name]
16205-14-4 [RN]
2H-AZIRINE,2-METHYL-3-PHENYL-

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

NSC208904 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 199.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 65.5±23.4 °C
Index of Refraction: 1.589
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 142.69
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.60
ACD/KOC (pH 7.4): 148.60
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 124.0±7.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Modified Grain method)
    Subcooled liquid VP: 0.224 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):  44.81
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.205E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -2.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9313  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.3163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5370
 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):  29.9 Pa (0.224 mm Hg)
  Log Koa (Koawin est  ): 5.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  1.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-006 
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5108 E-12 cm3/molecule-sec
      Half-Life =     2.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1095
      Log Koc:  3.039 

 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 = 2.282 (BCF = 191.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.097  hours
    Half-Life from Model Lake :      140.7  hours   (5.864 days)

 Removal In Wastewater Treatment:
    Total removal:              31.00  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.27  percent
    Total to Air:                7.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32            56.9         1000       
   Water     18.2            360          1000       
   Soil      75.8            720          1000       
   Sediment  1.75            3.24e+003    0          
     Persistence Time: 450 hr

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