ChemSpider 2D Image | (6aR)-2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one | C13H13NO4

(6aR)-2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

  • Molecular FormulaC13H13NO4
  • Average mass247.247 Da
  • Monoisotopic mass247.084457 Da
  • ChemSpider ID4450250
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6aR)-2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-on [German] [ACD/IUPAC Name]
(6aR)-2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one [ACD/IUPAC Name]
(6aR)-2,3,6a,7,8,9-Hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one [French] [ACD/IUPAC Name]
11H-1,4-Dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one, 2,3,6a,7,8,9-hexahydro-, (6aR)- [ACD/Index Name]
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8-trien-17-one
191744-13-5 [RN]
CX6
UNII-87V631480W

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

CX614 [DBID] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 62.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.64
ACD/KOC (pH 5.5): 225.90
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.64
ACD/KOC (pH 7.4): 225.90
Polar Surface Area: 48 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 170.2±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  8711
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.762E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7560
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8395  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6196
   Biowin6 (MITI Non-Linear Model):   0.5190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3845
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0333 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.21
      Log Koc:  1.236 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+008  hours   (9.731E+006 days)
    Half-Life from Model Lake : 2.548E+009  hours   (1.062E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.63e-005       4.07         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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