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ChemSpider 2D Image | 1,2-Oxazepine | C5H5NO

1,2-Oxazepine

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID11418660

More details:

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

1,2-Oxazepin [German] [ACD/IUPAC Name]
1,2-Oxazepine [ACD/Index Name] [ACD/IUPAC Name]
1,2-Oxazépine [French] [ACD/IUPAC Name]
291-79-2 [RN]
oxazepine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 146.1±23.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 39.1±15.1 °C
Index of Refraction: 1.489
Molar Refractivity: 27.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 40.99
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.99
Polar Surface Area: 22 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 95.2±7.0 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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.96e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1309.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -0.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7023
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4664
   Biowin6 (MITI Non-Linear Model):   0.4415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  600 Pa (4.5 mm Hg)
  Log Koa (Koawin est  ): 0.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  2.22E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  1.78E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9400 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00619 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.087  hours
    Half-Life from Model Lake :      93.63  hours   (3.901 days)

 Removal In Wastewater Treatment:
    Total removal:              71.08  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               70.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            1.33         1000       
   Water     90.7            360          1000       
   Soil      6.9             720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 69.6 hr

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