ChemSpider 2D Image | 2-(Trimethylsilyl)-1a,2,3,4-tetrahydro-1H-azireno[1,2-a][1]benzazepin-3-ol | C14H21NOSi

2-(Trimethylsilyl)-1a,2,3,4-tetrahydro-1H-azireno[1,2-a][1]benzazepin-3-ol

  • Molecular FormulaC14H21NOSi
  • Average mass247.408 Da
  • Monoisotopic mass247.139236 Da
  • ChemSpider ID4402123

More details:

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

1H-Azirino[1,2-a][1]benzazepin-3-ol, 1a,2,3,4-tetrahydro-2-(trimethylsilyl)- [ACD/Index Name]
2-(Trimethylsilyl)-1a,2,3,4-tetrahydro-1H-azireno[1,2-a][1]benzazepin-3-ol [ACD/IUPAC Name]
2-(Trimethylsilyl)-1a,2,3,4-tetrahydro-1H-azireno[1,2-a][1]benzazepin-3-ol [German] [ACD/IUPAC Name]
2-(Triméthylsilyl)-1a,2,3,4-tétrahydro-1H-aziréno[1,2-a][1]benzazépin-3-ol [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.57
ACD/KOC (pH 5.5): 824.55
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.95
ACD/KOC (pH 7.4): 857.53
Polar Surface Area: 23 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 224.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-005 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):  17.74
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -6.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.2626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8499
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.2744 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.4
      Log Koc:  2.323 

 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 = 2.131 (BCF = 135.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+005  hours   (1.081E+004 days)
    Half-Life from Model Lake :  2.83E+006  hours   (1.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          1.36         1000       
   Water     13.4            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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