ChemSpider 2D Image | Methyl (1R,4R,5R)-4-[(benzyloxy)methyl]-3-(4-methoxybenzyl)-5-methyl-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate | C24H27NO6

Methyl (1R,4R,5R)-4-[(benzyloxy)methyl]-3-(4-methoxybenzyl)-5-methyl-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID9728417

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4R,5R)-4-[(Benzyloxy)méthyl]-3-(4-méthoxybenzyl)-5-méthyl-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Oxa-3-azabicyclo[3.2.0]heptane-4-carboxylic acid, 3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-[(phenylmethoxy)methyl]-, methyl ester, (1R,4R,5R)- [ACD/Index Name]
Methyl (1R,4R,5R)-4-[(benzyloxy)methyl]-3-(4-methoxybenzyl)-5-methyl-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4R,5R)-4-[(benzyloxy)methyl]-3-(4-methoxybenzyl)-5-methyl-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptan-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.69
ACD/KOC (pH 5.5): 1866.05
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.62
ACD/KOC (pH 7.4): 1922.15
Polar Surface Area: 74 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 341.5±3.0 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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  420.8
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.752E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2329
   Biowin2 (Non-Linear Model)     :   0.5186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8155  (months      )
   Biowin4 (Primary Survey Model) :   3.1692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5914
 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):  5.6E-007 Pa (4.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36 
       Octanol/air (Koa) model:  70.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6505 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4676
      Log Koc:  3.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.843 (BCF = 6.965)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+011  hours   (5.934E+009 days)
    Half-Life from Model Lake : 1.554E+012  hours   (6.474E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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-005       2.03         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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