ChemSpider 2D Image | 3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-5-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid | C24H29NO7

3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

  • Molecular FormulaC24H29NO7
  • Average mass443.490 Da
  • Monoisotopic mass443.194397 Da
  • ChemSpider ID17245480

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl]propanoyl}amino)-2,4-dihydroxybenzoesäure [German] [ACD/IUPAC Name]
3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-diméthyl-4-oxo-8-oxatétracyclo[7.2.1.17,10.01,6]tridéc-5-yl]propanoyl}amino)-2,4-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-3-[[3-[(1S,3S,4S,5aS,9S,9aR)-octahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl]-1-oxopropyl]amino]- [ACD/Index Name]
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid
P9A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.4±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 306.8±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-018  (Modified Grain method)
    Subcooled liquid VP: 6.96E-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):  10.67
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0274 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -22.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6980  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7363
 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):  9.28E-013 Pa (6.96E-015 mm Hg)
  Log Koa (Koawin est  ): 24.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+006 
       Octanol/air (Koa) model:  1.15E+012 
   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 = 173.3684 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 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    :  552.1
      Log Koc:  2.742 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+020  hours   (2.704E+019 days)
    Half-Life from Model Lake : 7.079E+021  hours   (2.95E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.42e-009       1.48         1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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