ChemSpider 2D Image | (14aR)-3,4-Dimethoxy-7,8,14,14a-tetrahydro-5H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-5-one | C20H19NO5

(14aR)-3,4-Dimethoxy-7,8,14,14a-tetrahydro-5H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-5-one

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID10396941
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(14aR)-3,4-Dimethoxy-7,8,14,14a-tetrahydro-5H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-5-on [German] [ACD/IUPAC Name]
(14aR)-3,4-Dimethoxy-7,8,14,14a-tetrahydro-5H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-5-one [ACD/IUPAC Name]
(14aR)-3,4-Diméthoxy-7,8,14,14a-tétrahydro-5H-[1,3]dioxolo[4,5-h]isoindolo[1,2-b][3]benzazépin-5-one [French] [ACD/IUPAC Name]
5H-[1,3]Dioxolo[4,5-h]isoindolo[1,2-b][3]benzazepin-5-one, 7,8,14,14a-tetrahydro-3,4-dimethoxy-, (14aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 551.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.93
ACD/KOC (pH 5.5): 905.77
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.93
ACD/KOC (pH 7.4): 905.77
Polar Surface Area: 57 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 250.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  18.26
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4264
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9819  (months      )
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.3790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0111
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  6.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6572 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.419E+004
      Log Koc:  4.645 

 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 = 1.563 (BCF = 36.59)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+012  hours   (5.525E+010 days)
    Half-Life from Model Lake : 1.447E+013  hours   (6.027E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       2.12e-007       2.15         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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