ChemSpider 2D Image | (2S)-2-Phenylaziridine | C8H9N

(2S)-2-Phenylaziridine

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID9269730

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Phenylaziridin [German] [ACD/IUPAC Name]
(2S)-2-Phenylaziridine [ACD/IUPAC Name]
(2S)-2-Phénylaziridine [French] [ACD/IUPAC Name]
Aziridine, 2-phenyl-, (2S)- [ACD/Index Name]
(S)-2-phenylaziridine
18142-08-0 [RN]
25260-42-8 [RN]
cis-2-Phenyl-aziridin
MFCD11013242

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 198.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 75.0±14.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.27
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 40.44
    Polar Surface Area: 22 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 113.5±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.25e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9727
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.4752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 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):  32.1 Pa (0.241 mm Hg)
  Log Koa (Koawin est  ): 5.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-008 
       Octanol/air (Koa) model:  2.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-006 
       Mackay model           :  7.47E-006 
       Octanol/air (Koa) model:  1.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2835 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.3
      Log Koc:  2.750 

 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 = 0.339 (BCF = 2.183)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1081  hours   (45.03 days)
    Half-Life from Model Lake : 1.188E+004  hours   (495.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            22.7         1000       
   Water     38.7            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 401 hr

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