ChemSpider 2D Image | 9-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C20H17NO5

9-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one

  • Molecular FormulaC20H17NO5
  • Average mass351.353 Da
  • Monoisotopic mass351.110687 Da
  • ChemSpider ID998621

More details:

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

2H,8H-Pyrano[2,3-f][1,3]benzoxazin-2-one, 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10-dihydro-4-methyl- [ACD/Index Name]
9-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
9-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
9-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-méthyl-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
307535-44-0 [RN]
9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
9-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methyl-9,10-dihydrochromeno[8,7-e][1,3]oxazin-2(8H)-one
9-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-4-methyl-8H,10H-chromeno[8,7-e]1,3-oxazaperhydroin-2-one
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC00940192 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 319.7±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.62
    ACD/KOC (pH 5.5): 717.86
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.69
    ACD/KOC (pH 7.4): 718.55
    Polar Surface Area: 57 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 257.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  2097
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4889.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0136
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2327  (months      )
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3353
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.3191 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.587 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.834999 E-17 cm3/molecule-sec
      Half-Life =     0.061 Days (at 7E11 mol/cm3)
      Half-Life =      1.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199
      Log Koc:  2.299 

 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 = 0.626 (BCF = 4.222)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.851E+007  hours   (3.688E+006 days)
    Half-Life from Model Lake : 9.655E+008  hours   (4.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00501         0.435        1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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