ChemSpider 2D Image | (8R,9S,10S,12S)-11-Acetyl-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[,7~.0~10,12~]tetradeca-2,4,6-triene-6,9-diyl diacetate | C20H21N3O9

(8R,9S,10S,12S)-11-Acetyl-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[,7.010,12]tetradeca-2,4,6-triene-6,9-diyl diacetate

  • Molecular FormulaC20H21N3O9
  • Average mass447.395 Da
  • Monoisotopic mass447.127777 Da
  • ChemSpider ID2299372
  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(8R,9S,10S,12S)-11-Acetyl-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[,7.010,12]tetradeca-2,4,6-trien-6,9-diyl-diacetat [German] [ACD/IUPAC Name]
(8R,9S,10S,12S)-11-Acetyl-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[,7.010,12]tetradeca-2,4,6-triene-6,9-diyl diacetate [ACD/IUPAC Name]
114580-45-9 [RN]
3,9-Epoxy-3H-azirino[2,3-c][1]benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,9,9a-hexahydro-, (1aS,8R,9S,9aS)- [ACD/Index Name]
Diacétate de (8R,9S,10S,12S)-11-acétyl-8-[(carbamoyloxy)méthyl]-4-formyl-14-oxa-1,11-diazatétracyclo[,7.010,12]tétradéca-2,4,6-triène-6,9-diyle [French] [ACD/IUPAC Name]
3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-
3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1a-α,3-α,8-α,9-α,9a-α)-

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

FK 973 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 673.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.0±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.67
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.67
Polar Surface Area: 155 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 288.8±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-009 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):  54.72
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -20.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3280
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1253  (months      )
   Biowin4 (Primary Survey Model) :   4.0339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7327
   Biowin6 (MITI Non-Linear Model):   0.4794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1258
 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-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 20.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  4.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1953 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.25
      Log Koc:  1.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.355  days   
  Kb Half-Life at pH 7:      33.554  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+018  hours   (2.774E+017 days)
    Half-Life from Model Lake : 7.263E+019  hours   (3.026E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.94e-012       4.83         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr


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