ChemSpider 2D Image | paracetamol sulfate | C8H9NO5S

paracetamol sulfate

  • Molecular FormulaC8H9NO5S
  • Average mass231.226 Da
  • Monoisotopic mass231.020142 Da
  • ChemSpider ID75741

More details:






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

10066-90-7 [RN]
4-Acetamidophenyl hydrogen sulfate [ACD/IUPAC Name]
4-Acetamidophenylhydrogensulfat [German] [ACD/IUPAC Name]
Acetamide, N-[4-(sulfooxy)phenyl]- [ACD/Index Name]
acetaminophen sulfate
Hydrogénosulfate de 4-acétamidophényle [French] [ACD/IUPAC Name]
paracetamol sulfate
(4-acetamidophenyl) hydrogen sulfate
(4-acetamidophenyl) hydrogen sulphate
(4-acetamidophenyl)oxidanesulfonic acid
More...

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

S6002H6J9F [DBID]
CHEBI:32635 [DBID]
UNII:S6002H6J9F [DBID]
UNII-S6002H6J9F [DBID]
  • Miscellaneous
    • Chemical Class:

      An aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. ChEBI CHEBI:32635

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 51.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -4.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 148.6±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-009 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: -1.87 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8476
   Biowin2 (Non-Linear Model)     :   0.9181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 10.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4912 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.1
      Log Koc:  1.786 

 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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+011  hours   (1.078E+010 days)
    Half-Life from Model Lake : 2.823E+012  hours   (1.176E+011 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       1.04e-005       22.3         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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