ChemSpider 2D Image | 2-{[2-Chloro-5-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoacrylate | C21H18ClN3O7S

2-{[2-Chloro-5-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoacrylate

  • Molecular FormulaC21H18ClN3O7S
  • Average mass491.901 Da
  • Monoisotopic mass491.055389 Da
  • ChemSpider ID3533053

More details:

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

2-{[2-Chlor-5-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl-3-(1,3-benzodioxol-5-yl)-2-cyanacrylat [German] [ACD/IUPAC Name]
2-{[2-Chloro-5-(dimethylsulfamoyl)phenyl]amino}-2-oxoethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoacrylate [ACD/IUPAC Name]
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-2-cyano-, 2-[[2-chloro-5-[(dimethylamino)sulfonyl]phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylate de 2-{[2-chloro-5-(diméthylsulfamoyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC 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: 1.639
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.57
ACD/KOC (pH 5.5): 783.86
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.53
ACD/KOC (pH 7.4): 783.52
Polar Surface Area: 143 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 326.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-016  (Modified Grain method)
    Subcooled liquid VP: 3.71E-013 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):  11.87
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2402.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -16.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.1922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8918  (months      )
   Biowin4 (Primary Survey Model) :   3.3224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3103
 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):  4.95E-011 Pa (3.71E-013 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+004 
       Octanol/air (Koa) model:  8.39E+005 
   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 = 190.6167 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.590500 E-17 cm3/molecule-sec
      Half-Life =     0.250 Days (at 7E11 mol/cm3)
      Half-Life =      5.991 Hrs
   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    :  25.75
      Log Koc:  1.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.572  years  
  Kb Half-Life at pH 7:      45.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.713 (BCF = 5.165)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+015  hours   (1.093E+014 days)
    Half-Life from Model Lake : 2.862E+016  hours   (1.192E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.09e-005       1.1          1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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