ChemSpider 2D Image | 1-[(3-Chloro-1-benzofuran-2-yl)sulfonyl]-2,4-imidazolidinedione | C11H7ClN2O5S

1-[(3-Chloro-1-benzofuran-2-yl)sulfonyl]-2,4-imidazolidinedione

  • Molecular FormulaC11H7ClN2O5S
  • Average mass314.702 Da
  • Monoisotopic mass313.976410 Da
  • ChemSpider ID163742

More details:

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

1-[(3-Chlor-1-benzofuran-2-yl)sulfonyl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-[(3-Chloro-1-benzofuran-2-yl)sulfonyl]-2,4-imidazolidinedione [ACD/IUPAC Name]
1-[(3-Chloro-1-benzofuran-2-yl)sulfonyl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 1-[(3-chloro-2-benzofuranyl)sulfonyl]- [ACD/Index Name]
1-((3-Chlorobenzofuran-2-yl)sulfonyl)imidazolidine-2,4-dione
1-(3-Chlorobenzo(b)furan-2-ylsulfonyl)hydantoin
1-[(3-CHLORO-1-BENZOFURAN-2-YL)SULFONYL]IMIDAZOLIDINE-2,4-DIONE
128851-55-8 [RN]
15052-42-3 [RN]
2,4-Imidazolidinedione, 1-((3-chloro-2-benzofuranyl)sulfonyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M 16287 [DBID]
M-16287 [DBID]

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: 1.682
Molar Refractivity: 70.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.57
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 105 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 184.9±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-010 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):  833.4
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4153
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0679
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 10.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  0.00804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4522 E-12 cm3/molecule-sec
      Half-Life =     1.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.223 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    :  739
      Log Koc:  2.869 

 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 = 0.276 (BCF = 1.886)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.472E+007  hours   (3.113E+006 days)
    Half-Life from Model Lake : 8.151E+008  hours   (3.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.453           34.4         1000       
   Water     38.8            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 946 hr

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