ChemSpider 2D Image | Phenyl 2-[3-(4-hydroxyphenyl)-2,5-dioxo-1-imidazolidinyl]ethanesulfonate | C17H16N2O6S

Phenyl 2-[3-(4-hydroxyphenyl)-2,5-dioxo-1-imidazolidinyl]ethanesulfonate

  • Molecular FormulaC17H16N2O6S
  • Average mass376.384 Da
  • Monoisotopic mass376.072906 Da
  • ChemSpider ID1281069

More details:

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

1-Imidazolidineethanesulfonic acid, 3-(4-hydroxyphenyl)-2,5-dioxo-, phenyl ester [ACD/Index Name]
2-[3-(4-Hydroxyphényl)-2,5-dioxo-1-imidazolidinyl]éthanesulfonate de phényle [French] [ACD/IUPAC Name]
Phenyl 2-[3-(4-hydroxyphenyl)-2,5-dioxo-1-imidazolidinyl]ethanesulfonate [ACD/IUPAC Name]
Phenyl 2-[3-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
Phenyl-2-[3-(4-hydroxyphenyl)-2,5-dioxo-1-imidazolidinyl]ethansulfonat [German] [ACD/IUPAC Name]
phenyl {2-[3-(4-hydroxyphenyl)-2,5-dioxo-1,3-diazolidinyl]ethyl}sulfonate
phenyl 2-(3-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl)ethanesulfonate

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

ZINC01786801 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 317.5±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.13
ACD/KOC (pH 5.5): 127.39
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.09
ACD/KOC (pH 7.4): 126.72
Polar Surface Area: 113 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 253.4±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  125.8
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -14.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.5919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2081
 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):  4.49E-010 Pa (3.37E-012 mm Hg)
  Log Koa (Koawin est  ): 14.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E+003 
       Octanol/air (Koa) model:  220 
   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 =  47.7752 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 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    :  3419
      Log Koc:  3.534 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+013  hours   (9.542E+011 days)
    Half-Life from Model Lake : 2.498E+014  hours   (1.041E+013 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       0.000327        5.37         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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