ChemSpider 2D Image | 15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1~11,14~.0~1,13~.0~2,10~.0~4,8~]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate | C26H27NO9

15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate

  • Molecular FormulaC26H27NO9
  • Average mass497.494 Da
  • Monoisotopic mass497.168579 Da
  • ChemSpider ID373120

More details:

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

15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3-méthoxybenzoate de 15-hydroxy-14-méthoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]hénicosa-2(10),3,8-trién-16-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-methoxy-, 2,3-dihydro-14-hydroxy-4-methoxy-4H,6H-3a,6-methano-4,11b-propano-1H-[1,3]dioxolo[7,8][2]benzoxepino[4,5-b]pyrrol-13-yl ester [ACD/Index Name]
33116-33-5 [RN]
STEPHAVANINE

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

NSC135026 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 702.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.4±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 15.85
ACD/KOC (pH 5.5): 153.88
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 71.49
ACD/KOC (pH 7.4): 694.29
Polar Surface Area: 125 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 320.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-016  (Modified Grain method)
    Subcooled liquid VP: 9.62E-014 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):  140.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  534.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -24.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2173
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5849
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1441
 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):  1.28E-011 Pa (9.62E-014 mm Hg)
  Log Koa (Koawin est  ): 26.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+005 
       Octanol/air (Koa) model:  3.08E+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 = 146.7089 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 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    :  42.2
      Log Koc:  1.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.679E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.200  years  
  Kb Half-Life at pH 7:      81.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.856 (BCF = 7.178)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.408E+022  hours   (2.67E+021 days)
    Half-Life from Model Lake : 6.991E+023  hours   (2.913E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.51e-012       1.75         1000       
   Water     22.8            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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