Found 143 results

Search term: MF = 'C_{16}H_{18}N_{4}O_{6}S_{2}'
ChemSpider 2D Image | 1-({[5-(4-Morpholinylsulfonyl)-1,3-benzoxazol-2-yl]sulfanyl}acetyl)-2-imidazolidinone | C16H18N4O6S2

1-({[5-(4-Morpholinylsulfonyl)-1,3-benzoxazol-2-yl]sulfanyl}acetyl)-2-imidazolidinone

  • Molecular FormulaC16H18N4O6S2
  • Average mass426.467 Da
  • Monoisotopic mass426.066772 Da
  • ChemSpider ID11042689

More details:

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

1-({[5-(4-Morpholinylsulfonyl)-1,3-benzoxazol-2-yl]sulfanyl}acetyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-({[5-(4-Morpholinylsulfonyl)-1,3-benzoxazol-2-yl]sulfanyl}acetyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(2-{[5-(4-Morpholinylsulfonyl)-1,3-benzoxazol-2-yl]sulfanyl}acétyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-[2-[[5-(4-morpholinylsulfonyl)-2-benzoxazolyl]thio]acetyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.70
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.70
Polar Surface Area: 156 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 261.9±5.0 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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  73.69
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -20.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1972
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2481  (months      )
   Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3627
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4015
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 20.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  5.52E+007 
   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 =  92.1407 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 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    :  2394
      Log Koc:  3.379 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+018  hours   (3.129E+017 days)
    Half-Life from Model Lake : 8.192E+019  hours   (3.414E+018 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       2.55e-009       2.79         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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