ChemSpider 2D Image | 2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid | C28H34N2O6

2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

  • Molecular FormulaC28H34N2O6
  • Average mass494.579 Da
  • Monoisotopic mass494.241699 Da
  • ChemSpider ID8543931
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
4-Benzoxazolecarboxylic acid, 2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]- [ACD/Index Name]
Acide 2-({(2R,3R,6S,8S,9R,11R)-3,9,11-triméthyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undéc-2-yl}méthyl)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]
(-)-C11-demethyl cezomycin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 363.0±25.9 °C
Index of Refraction: 1.609
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 4.29
ACD/KOC (pH 5.5): 12.76
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 12.07
Polar Surface Area: 115 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 383.9±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-015  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.001568
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029628 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -19.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1282
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8673  (months      )
   Biowin4 (Primary Survey Model) :   2.8782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4803
 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):  7.93E-010 Pa (5.95E-012 mm Hg)
  Log Koa (Koawin est  ): 25.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+003 
       Octanol/air (Koa) model:  1.63E+013 
   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 = 205.4827 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.703E+004
      Log Koc:  4.231 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.57E+017  hours   (3.154E+016 days)
    Half-Life from Model Lake : 8.258E+018  hours   (3.441E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       1.17e-009       1.25         1000       
   Water     1.45            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.96e+003 hr




                    

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