ChemSpider 2D Image | 2-tert-Butyl-3-phenyloxaziridine | C11H15NO

2-tert-Butyl-3-phenyloxaziridine

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID88832

More details:

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

2-(1,1-Dimethylethyl)-3-phenyloxaziridine
2-(2-Methyl-2-propanyl)-3-phenyloxaziridin [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-3-phenyloxaziridine [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-3-phényloxaziridine [French] [ACD/IUPAC Name]
2-tert-Butyl-3-phenyloxaziridine
7731-34-2 [RN]
Oxaziridine, 2- (1,1-dimethylethyl)-3-phenyl-
Oxaziridine, 2-(1,1-dimethylethyl)-3-phenyl- [ACD/Index Name]
2-t-butyl-3-phenyloxazirane
2-tert-butyl-3-phenyloxazirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 114281 [DBID]
NSC114281 [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: 224.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 60.0±25.4 °C
Index of Refraction: 1.545
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.17
ACD/KOC (pH 5.5): 340.19
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.17
ACD/KOC (pH 7.4): 340.23
Polar Surface Area: 16 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 165.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0271  (Modified Grain method)
    Subcooled liquid VP: 0.0427 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):  246.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1121.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0373
 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):  5.69 Pa (0.0427 mm Hg)
  Log Koa (Koawin est  ): 6.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-007 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.22E-005 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1927 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4096
      Log Koc:  3.612 

 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 = 1.430 (BCF = 26.91)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.53  hours   (2.48 days)
    Half-Life from Model Lake :        761  hours   (31.71 days)

 Removal In Wastewater Treatment:
    Total removal:               4.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.02  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.944           22.9         1000       
   Water     20.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 962 hr

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