Found 1 result

Search term: JPSAKHXQOLWQHF-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Methyl-4,1-benzoxazepin-5(1H)-one | C10H9NO2

2-Methyl-4,1-benzoxazepin-5(1H)-one

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID329221

More details:

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

2-Methyl-4,1-benzoxazepin-5(1H)-on [German] [ACD/IUPAC Name]
2-Methyl-4,1-benzoxazepin-5(1H)-one [ACD/IUPAC Name]
2-Méthyl-4,1-benzoxazépin-5(1H)-one [French] [ACD/IUPAC Name]
4,1-Benzoxazepin-5(1H)-one, 2-methyl- [ACD/Index Name]
130627-18-8 [RN]
2-methyl-1H-benzo[e]1,4-oxazepin-5-one
MFCD07809007

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

AIDS138214 [DBID]
AIDS-138214 [DBID]
NCI60_015106 [DBID]
NSC644619 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 281.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 124.1±27.3 °C
Index of Refraction: 1.556
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.22
ACD/KOC (pH 5.5): 244.29
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.22
ACD/KOC (pH 7.4): 244.29
Polar Surface Area: 38 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 148.9±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  268.1
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1234.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6046
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4165
   Biowin6 (MITI Non-Linear Model):   0.3136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1953
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1626 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.94
      Log Koc:  1.748 

 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 = 1.406 (BCF = 25.47)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3975  hours   (165.6 days)
    Half-Life from Model Lake : 4.348E+004  hours   (1812 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.242           2.52         1000       
   Water     25.7            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.269           3.24e+003    0          
     Persistence Time: 464 hr

Click to predict properties on the Chemicalize site


Advertisement