ChemSpider 2D Image | 3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]-1-propanesulfonic acid | C20H26O10S2

3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]-1-propanesulfonic acid

  • Molecular FormulaC20H26O10S2
  • Average mass490.544 Da
  • Monoisotopic mass490.096741 Da
  • ChemSpider ID23108

More details:

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

3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]-1-propanesulfonic acid [ACD/IUPAC Name]
3-(2-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide 3-(2-hydroxy-3-méthoxyphényl)-2-[2-méthoxy-4-(3-sulfopropyl)phénoxy]-1-propanesulfonique [French] [ACD/IUPAC Name]
Benzenepropanesulfonic acid, 2-hydroxy-3-methoxy-β-[2-methoxy-4-(3-sulfopropyl)phenoxy]- [ACD/Index Name]
3-(2-HYDROXY-3-METHOXYPHENYL)-2-[2-METHOXY-4-(3-SULFOPROPYL)PHENOXY]PROPANE-1-SULFONIC ACID
8062-15-5 [RN]
lignosulfonic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -6.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 340.4±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-020  (Modified Grain method)
    Subcooled liquid VP: 2.36E-017 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):  137.3
       log Kow used: 0.91 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.415E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -22.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3516
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2326  (months      )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3877
 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):  3.15E-015 Pa (2.36E-017 mm Hg)
  Log Koa (Koawin est  ): 23.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+008 
       Octanol/air (Koa) model:  5.2E+010 
   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 = 108.9980 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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    :  1.85E+005
      Log Koc:  5.267 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+021  hours   (5.754E+019 days)
    Half-Life from Model Lake : 1.507E+022  hours   (6.277E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.84e-007       2.36         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement