ChemSpider 2D Image | Dimethyl (16S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.1~9,12~.0~1,9~.0~3,8~]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate | C23H26N2O6

Dimethyl (16S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate

  • Molecular FormulaC23H26N2O6
  • Average mass426.462 Da
  • Monoisotopic mass426.179077 Da
  • ChemSpider ID170391
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(16S)-16-Hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]hénicosa-3,5,7,17-tétraène-2,18-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
10H-7,9a-Ethano-3,14b-methanoazacycloundecino[5,4-b]indole-9,10-dicarboxylic acid, 1,2,4,5,6,7-hexahydro-7-hydroxy-15-oxo-, dimethyl ester, (7S)- [ACD/Index Name]
Dimethyl (16S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(16S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraen-2,18-dicarboxylat [German] [ACD/IUPAC Name]
114639-87-1 [RN]
Kopsijasminilam

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.20
ACD/KOC (pH 5.5): 417.75
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.20
ACD/KOC (pH 7.4): 417.75
Polar Surface Area: 96 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 299.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-011 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):  33.33
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4566
   Biowin2 (Non-Linear Model)     :   0.3925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6597  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0171
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 17.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  7.66E+004 
   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 =  74.4703 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  503.3
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.921 (BCF = 8.346)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+014  hours   (4.988E+012 days)
    Half-Life from Model Lake : 1.306E+015  hours   (5.441E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.63e-006       3.37         1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr




                    

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