ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,4S,5R,6S)-4,5-bis(methoxymethoxy)-7-(4-methoxyphenyl)-3,8-dioxo-2,7-diazabicyclo[4.2.0]octane-2-carboxylate | C22H30N2O9

2-Methyl-2-propanyl (1S,4S,5R,6S)-4,5-bis(methoxymethoxy)-7-(4-methoxyphenyl)-3,8-dioxo-2,7-diazabicyclo[4.2.0]octane-2-carboxylate

  • Molecular FormulaC22H30N2O9
  • Average mass466.482 Da
  • Monoisotopic mass466.195129 Da
  • ChemSpider ID10001387

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,5R,6S)-4,5-Bis(méthoxyméthoxy)-7-(4-méthoxyphényl)-3,8-dioxo-2,7-diazabicyclo[4.2.0]octane-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2,7-Diazabicyclo[4.2.0]octane-2-carboxylic acid, 4,5-bis(methoxymethoxy)-7-(4-methoxyphenyl)-3,8-dioxo-, 1,1-dimethylethyl ester, (1S,4S,5R,6S)- [ACD/Index Name]
2-Methyl-2-propanyl (1S,4S,5R,6S)-4,5-bis(methoxymethoxy)-7-(4-methoxyphenyl)-3,8-dioxo-2,7-diazabicyclo[4.2.0]octane-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1S,4S,5R,6S)-4,5-bis(methoxymethoxy)-7-(4-methoxyphenyl)-3,8-dioxo-2,7-diazabicyclo[4.2.0]octan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.72
ACD/KOC (pH 5.5): 294.11
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.72
ACD/KOC (pH 7.4): 294.11
Polar Surface Area: 113 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 356.1±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  491.5
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9275.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -16.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8092  (months      )
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5664
 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):  7.23E-009 Pa (5.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  415 
       Octanol/air (Koa) model:  4.54E+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 = 104.1993 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 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 :  6.494E-023  L/mol-sec
  Kb Half-Life at pH 8: 3.382E+020  years  
  Kb Half-Life at pH 7: 3.382E+021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.474E+015  hours   (1.448E+014 days)
    Half-Life from Model Lake :  3.79E+016  hours   (1.579E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.22e-007       2.46         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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