ChemSpider 2D Image | Methyl (9R,12S)-12-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-nitro-11-oxo-2-oxa-10-azatricyclo[12.2.2.1~3,7~]nonadeca-1(16),3(19),4,6,14,17-hexaene-9-carboxylate | C25H29N3O8

Methyl (9R,12S)-12-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-nitro-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaene-9-carboxylate

  • Molecular FormulaC25H29N3O8
  • Average mass499.513 Da
  • Monoisotopic mass499.195465 Da
  • ChemSpider ID8824386
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(9R,12S)-12-(Méthyl{[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-nitro-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadéca-1(16),3(19),4,6,14,17-hexaène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
2-Oxa-10-azatricyclo[12.2.2.13,7]nonadeca-3,5,7(19),14,16,17-hexaene-9-carboxylic acid, 12-[[(1,1-dimethylethoxy)carbonyl]methylamino]-4-nitro-11-oxo-, methyl ester, (9R,12S)- [ACD/Index Name]
Methyl (9R,12S)-12-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-nitro-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaene-9-carboxylate [ACD/IUPAC Name]
Methyl-(9R,12S)-12-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-nitro-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-9-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.2±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.44
ACD/KOC (pH 5.5): 2071.16
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.44
ACD/KOC (pH 7.4): 2071.15
Polar Surface Area: 140 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 377.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.34E-012 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):  0.002688
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.986E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2987
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1608
 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):  1.25E-009 Pa (9.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+003 
       Octanol/air (Koa) model:  2.37E+005 
   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 =  37.2552 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.445 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    :  2.791E+005
      Log Koc:  5.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.842 (BCF = 695.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+012  hours   (5.398E+010 days)
    Half-Life from Model Lake : 1.413E+013  hours   (5.889E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00029         6.89         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.73            3.89e+004    0          
     Persistence Time: 8.68e+003 hr




                    

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