ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-methylaziridine | C9H10ClN

2-(4-Chlorophenyl)-1-methylaziridine

  • Molecular FormulaC9H10ClN
  • Average mass167.635 Da
  • Monoisotopic mass167.050171 Da
  • ChemSpider ID150165

More details:

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

2-(4-Chlorophenyl)-1-methylaziridine [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-méthylaziridine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-methylaziridin [German] [ACD/IUPAC Name]
Aziridine, 2-(4-chlorophenyl)-1-methyl- [ACD/Index Name]
1-methyl-2-(4-chlorophenyl)aziridine
66295-99-6 [RN]
MPCPA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 217.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 85.4±24.0 °C
Index of Refraction: 1.582
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 16.10
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 217.76
Polar Surface Area: 3 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 140.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.059  (Modified Grain method)
    Subcooled liquid VP: 0.0788 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):  8412
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2218.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -4.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2801
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1780
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1893
 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):  10.5 Pa (0.0788 mm Hg)
  Log Koa (Koawin est  ): 6.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  9.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  7.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5729 E-12 cm3/molecule-sec
      Half-Life =     1.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1131
      Log Koc:  3.054 

 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 = 0.998 (BCF = 9.951)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      788.5  hours   (32.85 days)
    Half-Life from Model Lake :       8710  hours   (362.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               26.8         1000       
   Water     26.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 901 hr

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