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Search term: MF = 'C_{18}H_{22}N_{2}O_{5}S'

ChemSpider 2D Image | Ethyl (2E)-4-{[4-(diallylsulfamoyl)phenyl]amino}-4-oxo-2-butenoate | C18H22N2O5S

Ethyl (2E)-4-{[4-(diallylsulfamoyl)phenyl]amino}-4-oxo-2-butenoate

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID1405147
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-{[4-(Diallylsulfamoyl)phényl]amino}-4-oxo-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[4-[(di-2-propen-1-ylamino)sulfonyl]phenyl]amino]-4-oxo-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-4-{[4-(diallylsulfamoyl)phenyl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
Ethyl-(2E)-4-{[4-(diallylsulfamoyl)phenyl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-((4-(N,N-diallylsulfamoyl)phenyl)amino)-4-oxobut-2-enoate
2-butenoic acid, 4-[[4-[(di-2-propenylamino)sulfonyl]phenyl]amino]-4-oxo-, ethyl ester
2-butenoic acid, 4-[[4-[(di-2-propenylamino)sulfonyl]phenyl]amino]-4-oxo-, ethyl ester, (2E)-
3-(4-Diallylsulfamoyl-phenylcarbamoyl)-acrylic acid ethyl ester
791794-74-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

AN-329/42667732 [DBID]
ZINC02137133 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.23
ACD/KOC (pH 5.5): 646.27
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.21
ACD/KOC (pH 7.4): 645.99
Polar Surface Area: 101 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 307.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  2.032
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5314
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.5942 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.449 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.487500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.575000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.057 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.681 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1385
      Log Koc:  3.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.131E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.643  days   
  Kb Half-Life at pH 7:       1.031  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+011  hours   (1.125E+010 days)
    Half-Life from Model Lake : 2.944E+012  hours   (1.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.96e-005       2.31         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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