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Search term: BGZXLXUOXGMJOF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R,3S,4S,7R,8R,11R,12S,13R)-4,12-Dihydroxy-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[,7~]tetradec-13-yl 6-hydroxy-6-methylheptanoate | C25H37NO9

(1R,3S,4S,7R,8R,11R,12S,13R)-4,12-Dihydroxy-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[,7]tetradec-13-yl 6-hydroxy-6-methylheptanoate

  • Molecular FormulaC25H37NO9
  • Average mass495.563 Da
  • Monoisotopic mass495.246826 Da
  • ChemSpider ID2299872
  • 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,12S,13R)-4,12-Dihydroxy-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[,7]tetradec-13-yl 6-hydroxy-6-methylheptanoate [ACD/IUPAC Name]
(1R,3S,4S,7R,8R,11R,12S,13R)-4,12-Dihydroxy-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[,7]tetradec-13-yl-6-hydroxy-6-methylheptanoat [German] [ACD/IUPAC Name]
6-Hydroxy-6-méthylheptanoate de (1R,3S,4S,7R,8R,11R,12S,13R)-4,12-dihydroxy-8-(4-méthoxyphényl)-2,9,14-trioxa-6-azatricyclo[,7]tétradéc-13-yle [French] [ACD/IUPAC Name]
Heptanoic acid, 6-hydroxy-6-methyl-, (3S,3aS,5R,6R,7S,8R,11R,11aR)-decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-[1,5]dioxecino[3,2-b]pyrrol-6-yl ester [ACD/Index Name]
139159-00-5 [RN]
AB 3217-B
Heptanoic acid, 6-hydroxy-6-methyl-, decahydro-3,7-dihydroxy-11-(4-methoxyphenyl)-5,8-epoxy-5H-(1,5)dioxecino(3,2-b)pyrrol-6-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.4±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.94
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 87.02
Polar Surface Area: 136 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 375.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-018  (Modified Grain method)
    Subcooled liquid VP: 2.43E-015 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):  1465
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4105e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.399E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -21.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0630
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5529
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0755
 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):  3.24E-013 Pa (2.43E-015 mm Hg)
  Log Koa (Koawin est  ): 21.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+006 
       Octanol/air (Koa) model:  2.35E+009 
   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 = 189.2395 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 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 :  1.455E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.097  years  
  Kb Half-Life at pH 7:     150.970  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.201E+019  hours   (3E+018 days)
    Half-Life from Model Lake : 7.856E+020  hours   (3.273E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.62e-007       1.36         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr


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