ChemSpider 2D Image | 2,3-Dimethoxy-2,3-bis(trifluoromethyl)aziridine | C6H7F6NO2

2,3-Dimethoxy-2,3-bis(trifluoromethyl)aziridine

  • Molecular FormulaC6H7F6NO2
  • Average mass239.116 Da
  • Monoisotopic mass239.038101 Da
  • ChemSpider ID8665562

More details:

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

2,3-Dimethoxy-2,3-bis(trifluormethyl)aziridin [German] [ACD/IUPAC Name]
2,3-Dimethoxy-2,3-bis(trifluoromethyl)aziridine [ACD/IUPAC Name]
2,3-Diméthoxy-2,3-bis(trifluorométhyl)aziridine [French] [ACD/IUPAC Name]
Aziridine, 2,3-dimethoxy-2,3-bis(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 121.3±40.0 °C at 760 mmHg
Vapour Pressure: 14.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 27.2±27.3 °C
Index of Refraction: 1.357
Molar Refractivity: 35.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.72
ACD/KOC (pH 5.5): 545.31
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.72
ACD/KOC (pH 7.4): 545.31
Polar Surface Area: 40 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 21.3±5.0 dyne/cm
Molar Volume: 162.7±5.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.04
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -2.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6709  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3287
 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):  1.76E+003 Pa (13.2 mm Hg)
  Log Koa (Koawin est  ): 6.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-009 
       Octanol/air (Koa) model:  1.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-008 
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2040 E-12 cm3/molecule-sec
      Half-Life =    52.431 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.1
      Log Koc:  1.344 

 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 = 2.444 (BCF = 278.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       22.3  hours
    Half-Life from Model Lake :      372.9  hours   (15.54 days)

 Removal In Wastewater Treatment:
    Total removal:              35.07  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.21  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           1.26e+003    1000       
   Water     5.26            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 4.38e+003 hr

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