ChemSpider 2D Image | (1R,2R,3S,4S,4aR,11bR)-2,3,4,7-Tetrahydroxy-6-oxo-1,2,3,4,4a,5,6,11b-octahydro[1,3]dioxolo[4,5-j]phenanthridin-1-yl benzoate | C21H19NO9

(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-Tetrahydroxy-6-oxo-1,2,3,4,4a,5,6,11b-octahydro[1,3]dioxolo[4,5-j]phenanthridin-1-yl benzoate

  • Molecular FormulaC21H19NO9
  • Average mass429.377 Da
  • Monoisotopic mass429.105988 Da
  • ChemSpider ID8678098

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-Tetrahydroxy-6-oxo-1,2,3,4,4a,5,6,11b-octahydro[1,3]dioxolo[4,5-j]phenanthridin-1-yl benzoate [ACD/IUPAC Name]
(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-Tetrahydroxy-6-oxo-1,2,3,4,4a,5,6,11b-octahydro[1,3]dioxolo[4,5-j]phenanthridin-1-yl-benzoat [German] [ACD/IUPAC Name]
[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1-(benzoyloxy)-1,3,4,4a,5,11b-hexahydro-2,3,4,7-tetrahydroxy-, (1R,2R,3S,4S,4aR,11bR)- [ACD/Index Name]
Benzoate de (1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tétrahydroxy-6-oxo-1,2,3,4,4a,5,6,11b-octahydro[1,3]dioxolo[4,5-j]phénanthridin-1-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515014/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 721.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.4±32.9 °C
Index of Refraction: 1.746
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.24
ACD/KOC (pH 5.5): 220.81
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.04
ACD/KOC (pH 7.4): 150.75
Polar Surface Area: 155 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 101.1±5.0 dyne/cm
Molar Volume: 251.6±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) =  -2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-020  (Modified Grain method)
    Subcooled liquid VP: 2.93E-017 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):  5.968e+005
       log Kow used: -2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.904E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.90  (KowWin est)
  Log Kaw used:  -24.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3705
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7037
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4006
 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):  3.91E-015 Pa (2.93E-017 mm Hg)
  Log Koa (Koawin est  ): 21.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+008 
       Octanol/air (Koa) model:  1.06E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5077 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+023  hours   (7.118E+021 days)
    Half-Life from Model Lake : 1.864E+024  hours   (7.765E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.56e-009       4.24         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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