ChemSpider 2D Image | N-[3-(Diethylsulfamoyl)phenyl]-2-(2',5'-dioxo-2,3-dihydro-1'H-spiro[chromene-4,4'-imidazolidin]-1'-yl)acetamide | C23H26N4O6S

N-[3-(Diethylsulfamoyl)phenyl]-2-(2',5'-dioxo-2,3-dihydro-1'H-spiro[chromene-4,4'-imidazolidin]-1'-yl)acetamide

  • Molecular FormulaC23H26N4O6S
  • Average mass486.541 Da
  • Monoisotopic mass486.157318 Da
  • ChemSpider ID4035551

More details:

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

N-[3-(Diethylsulfamoyl)phenyl]-2-(2',5'-dioxo-2,3-dihydro-1'H-spiro[chromene-4,4'-imidazolidin]-1'-yl)acetamid [German] [ACD/IUPAC Name]
N-[3-(Diethylsulfamoyl)phenyl]-2-(2',5'-dioxo-2,3-dihydro-1'H-spiro[chromene-4,4'-imidazolidin]-1'-yl)acetamide [ACD/IUPAC Name]
N-[3-(Diéthylsulfamoyl)phényl]-2-(2',5'-dioxo-2,3-dihydro-1'H-spiro[chromene-4,4'-imidazolidin]-1'-yl)acétamide [French] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,4'-imidazolidine]-1'-acetamide, N-[3-[(diethylamino)sulfonyl]phenyl]-2,3-dihydro-2',5'-dioxo- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.69
ACD/KOC (pH 5.5): 384.60
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.88
ACD/KOC (pH 7.4): 373.76
Polar Surface Area: 134 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 335.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-019  (Modified Grain method)
    Subcooled liquid VP: 1.03E-015 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):  13.29
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -18.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6740
   Biowin2 (Non-Linear Model)     :   0.3354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7995  (months      )
   Biowin4 (Primary Survey Model) :   3.2749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9726
 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):  1.37E-013 Pa (1.03E-015 mm Hg)
  Log Koa (Koawin est  ): 20.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+007 
       Octanol/air (Koa) model:  7.57E+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 =  70.7882 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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    :  7730
      Log Koc:  3.888 

 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 = 0.939 (BCF = 8.682)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+017  hours   (5.029E+015 days)
    Half-Life from Model Lake : 1.317E+018  hours   (5.486E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000191        3.63         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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