ChemSpider 2D Image | 2-{[N-(1,3-Benzodioxol-5-yl)-N-(methylsulfonyl)glycyl]amino}-N-isopropylbenzamide | C20H23N3O6S

2-{[N-(1,3-Benzodioxol-5-yl)-N-(methylsulfonyl)glycyl]amino}-N-isopropylbenzamide

  • Molecular FormulaC20H23N3O6S
  • Average mass433.478 Da
  • Monoisotopic mass433.130768 Da
  • ChemSpider ID1665725

More details:

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

2-{[N-(1,3-benzodioxol-5-yl)-N-(methylsulfonyl)glycyl]amino}-N-(propan-2-yl)benzamide
2-{[N-(1,3-Benzodioxol-5-yl)-N-(methylsulfonyl)glycyl]amino}-N-isopropylbenzamid [German] [ACD/IUPAC Name]
2-{[N-(1,3-Benzodioxol-5-yl)-N-(methylsulfonyl)glycyl]amino}-N-isopropylbenzamide [ACD/IUPAC Name]
2-{[N-(1,3-Benzodioxol-5-yl)-N-(méthylsulfonyl)glycyl]amino}-N-isopropylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-N-(1-methylethyl)- [ACD/Index Name]
2-[2-(Benzo[1,3]dioxol-5-yl-methanesulfonyl-amino)-acetylamino]-N-isopropyl-benzamide
2-{[N-1,3-benzodioxol-5-yl-N-(methylsulfonyl)glycyl]amino}-N-isopropylbenzamide

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

MLS000051887 [DBID]
SMR000081023 [DBID]
ZINC02875188 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.07
ACD/KOC (pH 5.5): 308.42
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.07
ACD/KOC (pH 7.4): 308.42
Polar Surface Area: 122 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 310.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-016  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  703.4
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2456e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2668
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2501
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9150
 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):  1.18E-010 Pa (8.87E-013 mm Hg)
  Log Koa (Koawin est  ): 13.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+004 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.5484 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  21.83
      Log Koc:  1.339 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+012  hours   (5.892E+010 days)
    Half-Life from Model Lake : 1.543E+013  hours   (6.428E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0151          0.856        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement