ChemSpider 2D Image | 4-Morpholinyl[3-(phenylsulfonyl)-1-imidazolidinyl]methanone | C14H19N3O4S

4-Morpholinyl[3-(phenylsulfonyl)-1-imidazolidinyl]methanone

  • Molecular FormulaC14H19N3O4S
  • Average mass325.383 Da
  • Monoisotopic mass325.109619 Da
  • ChemSpider ID570422

More details:

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

(3-Benzenesulfonyl-imidazolidin-1-yl)-morpholin-4-yl-methanone
4-Morpholinyl[3-(phenylsulfonyl)-1-imidazolidinyl]methanon [German] [ACD/IUPAC Name]
4-Morpholinyl[3-(phenylsulfonyl)-1-imidazolidinyl]methanone [ACD/IUPAC Name]
4-Morpholinyl[3-(phénylsulfonyl)-1-imidazolidinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl[3-(phenylsulfonyl)-1-imidazolidinyl]- [ACD/Index Name]
4-[3-(BENZENESULFONYL)IMIDAZOLIDINE-1-CARBONYL]MORPHOLINE
4-{[3-(phenylsulfonyl)imidazolidin-1-yl]carbonyl}morpholine
morpholin-4-yl[3-(phenylsulfonyl)imidazolidin-1-yl]methanone
morpholine, 4-[[3-(phenylsulfonyl)-1-imidazolidinyl]carbonyl]-

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

BAS 08977978 [DBID]
MLS000068415 [DBID]
SMR000015015 [DBID]
ZINC00814296 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.39
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.39
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 234.0±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.05E-007 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):  1107
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39052 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -11.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3734
   Biowin2 (Non-Linear Model)     :   0.0376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5202
 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):  4.07E-005 Pa (3.05E-007 mm Hg)
  Log Koa (Koawin est  ): 10.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.00867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.727 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.41 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8831 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.8
      Log Koc:  2.421 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.715E+009  hours   (1.965E+008 days)
    Half-Life from Model Lake : 5.143E+010  hours   (2.143E+009 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       1.48e-005       3.38         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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