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Search term: MF = 'C_{18}H_{21}N_{3}O_{7}S'
ChemSpider 2D Image | 2-[(Isopropylcarbamoyl)amino]-2-oxoethyl 4-[(2-furylmethyl)sulfamoyl]benzoate | C18H21N3O7S

2-[(Isopropylcarbamoyl)amino]-2-oxoethyl 4-[(2-furylmethyl)sulfamoyl]benzoate

  • Molecular FormulaC18H21N3O7S
  • Average mass423.440 Da
  • Monoisotopic mass423.110016 Da
  • ChemSpider ID1806567

More details:

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

2-[(Isopropylcarbamoyl)amino]-2-oxoethyl 4-[(2-furylmethyl)sulfamoyl]benzoate [ACD/IUPAC Name]
2-[(Isopropylcarbamoyl)amino]-2-oxoethyl-4-[(2-furylmethyl)sulfamoyl]benzoat [German] [ACD/IUPAC Name]
4-[(2-Furylméthyl)sulfamoyl]benzoate de 2-[(isopropylcarbamoyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-furanylmethyl)amino]sulfonyl]-, 2-[[[(1-methylethyl)amino]carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03304391 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.19
ACD/KOC (pH 5.5): 370.07
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.52
ACD/KOC (pH 7.4): 361.04
Polar Surface Area: 152 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 316.2±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  3.105
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.665E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2025
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0336
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 18.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  6.65E+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 = 120.8667 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5023
      Log Koc:  3.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.151E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.730  days   
  Kb Half-Life at pH 7:      37.298  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.868 (BCF = 73.77)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.242E+013  hours   (2.601E+012 days)
    Half-Life from Model Lake :  6.81E+014  hours   (2.837E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000128        2.12         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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