ChemSpider 2D Image | 6-[(S)-Hydroxy(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid | C22H25NO8

6-[(S)-Hydroxy(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid

  • Molecular FormulaC22H25NO8
  • Average mass431.436 Da
  • Monoisotopic mass431.158020 Da
  • ChemSpider ID4955654

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

6-[(S)-Hydroxy(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)methyl]-2,3-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
6-[(S)-Hydroxy(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 6-[(S)-hydroxy(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)méthyl]-2,3-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 6-[(S)-hydroxy(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxy- [ACD/Index Name]
55836-07-2 [RN]
6-[(S)-HYDROXY({4-METHOXY-6-METHYL-2H,5H,6H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL})METHYL]-2,3-DIMETHOXYBENZOIC ACID
6-[(S)-HYDROXY({4-METHOXY-6-METHYL-2H,5H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL})METHYL]-2,3-DIMETHOXYBENZOIC ACID
Benzoic acid, 6-(hydroxy(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)-2,3-dimethoxy-, (S-(R*,S*))-
Narcotic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 598.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 319.6±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-015  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  4483
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1600.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -21.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9205  (months      )
   Biowin4 (Primary Survey Model) :   3.3032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6518
   Biowin6 (MITI Non-Linear Model):   0.2985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2858
 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):  2.83E-010 Pa (2.12E-012 mm Hg)
  Log Koa (Koawin est  ): 20.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  1.04E+008 
   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 = 131.3179 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 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    :  191.4
      Log Koc:  2.282 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.689E+019  hours   (2.371E+018 days)
    Half-Life from Model Lake : 6.207E+020  hours   (2.586E+019 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       1.69e-010       1.95         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement