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ChemSpider 2D Image | 2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl 3-(phenylsulfonyl)propanoate | C20H20N2O8S

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl 3-(phenylsulfonyl)propanoate

  • Molecular FormulaC20H20N2O8S
  • Average mass448.446 Da
  • Monoisotopic mass448.094025 Da
  • ChemSpider ID1559327

More details:






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

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl 3-(phenylsulfonyl)propanoate [ACD/IUPAC Name]
2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl-3-(phenylsulfonyl)propanoat [German] [ACD/IUPAC Name]
3-(Phénylsulfonyl)propanoate de 2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-(phenylsulfonyl)-, 2-[[[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]

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: 1.607
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.87
ACD/KOC (pH 5.5): 306.25
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.55
ACD/KOC (pH 7.4): 286.88
Polar Surface Area: 145 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 313.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  465.2
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2988.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -16.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1416
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0280
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1482
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  5.01E+004 
   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 = 243.5480 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 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    :  40.06
      Log Koc:  1.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.507E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.995  days   
  Kb Half-Life at pH 7:     319.950  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.599E+015  hours   (1.083E+014 days)
    Half-Life from Model Lake : 2.836E+016  hours   (1.181E+015 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       6.16e-005       0.879        1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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