ChemSpider 2D Image | 2-Amino-4-[[2-(sulfooxy)ethyl]sulfonyl]phenol | C8H11NO7S2

2-Amino-4-[[2-(sulfooxy)ethyl]sulfonyl]phenol

  • Molecular FormulaC8H11NO7S2
  • Average mass297.305 Da
  • Monoisotopic mass296.997681 Da
  • ChemSpider ID70820

More details:

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

2-[(3-Amino-4-hydroxyphenyl)sulfonyl]ethyl hydrogen sulfate [ACD/IUPAC Name]
2-[(3-Amino-4-hydroxyphenyl)sulfonyl]ethylhydrogensulfat [German] [ACD/IUPAC Name]
2-Amino-4-[[2-(sulfooxy)ethyl]sulfonyl]phenol
2-Amino-4-{[2-(sulfoxy)-ethyl]sulfonyl}-phenol
4726-22-1 [RN]
Hydrogénosulfate de 2-[(3-amino-4-hydroxyphényl)sulfonyl]éthyle [French] [ACD/IUPAC Name]
Phenol, 2-amino-4-[[2-(sulfooxy)ethyl]sulfonyl]- [ACD/Index Name]
[2-(3-AMINO-4-HYDROXYBENZENESULFONYL)ETHOXY]SULFONIC ACID
2-((3-Amino-4-hydroxyphenyl)sulfonyl)ethyl hydrogen sulfate
2-(3-AMINO-4-HYDROXYBENZENESULFONYL)ETHOXYSULFONIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 62.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 173.3±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) =  -4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-013  (Modified Grain method)
    Subcooled liquid VP: 6.24E-011 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):  1e+006
       log Kow used: -4.16 (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:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.16  (KowWin est)
  Log Kaw used:  -18.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4881
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1423
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4047
 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):  8.32E-009 Pa (6.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  61.8 
   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 =  25.8888 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.958 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    :  185.3
      Log Koc:  2.268 

 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: -4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+017  hours   (6.259E+015 days)
    Half-Life from Model Lake : 1.639E+018  hours   (6.828E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.94e-009       9.92         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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