ChemSpider 2D Image | (1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-Methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0~3,7~]tetradecane-4,12,13-triol | C17H23NO7

(1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-Methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol

  • Molecular FormulaC17H23NO7
  • Average mass353.367 Da
  • Monoisotopic mass353.147461 Da
  • ChemSpider ID112342
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-Methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecan-4,12,13-triol [German] [ACD/IUPAC Name]
(1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-Methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol [ACD/IUPAC Name]
(1R,3S,4S,7R,8R,11R,12R,13R)-8-(4-Méthoxyphényl)-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tétradécane-4,12,13-triol [French] [ACD/IUPAC Name]
5,8-Epoxy-5H-[1,5]dioxecino[3,2-b]pyrrole-3,6,7-triol, decahydro-11-(4-methoxyphenyl)-, (3S,3aS,5R,6R,7R,8R,11R,11aR)- [ACD/Index Name]
139158-99-9 [RN]
4,12,13-Trihydroxy-8-(4-methoxyphenyl)-6-aza-2,9,14-trioxatricyclo(9.2.1.0(3,7))tetradecane
5,8-Epoxy-5H-(1,5)dioxecino(3,2-b)pyrrole-3,6,7-triol, decahydro-11-(4-methoxyphenyl)-, (3S-(3R*,3aR*,5S*,6S*,7S*,8S*,11S*,11aS*))-
AB 3217-A
AB-3217-A
Antibiotic AB3217A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.3±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.20
Polar Surface Area: 110 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 258.7±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-014  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  1.871e+005
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -19.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2992
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5273
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4258
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 18.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  1.14E+006 
   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 = 184.2271 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.918E+017  hours   (3.299E+016 days)
    Half-Life from Model Lake : 8.638E+018  hours   (3.599E+017 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       6.41e-009       1.39         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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