ChemSpider 2D Image | Ethyl {[4-({[(2-hydroxyethyl)amino](oxo)acetyl}sulfamoyl)phenyl]amino}(oxo)acetate | C14H17N3O8S

Ethyl {[4-({[(2-hydroxyethyl)amino](oxo)acetyl}sulfamoyl)phenyl]amino}(oxo)acetate

  • Molecular FormulaC14H17N3O8S
  • Average mass387.365 Da
  • Monoisotopic mass387.073639 Da
  • ChemSpider ID2327602

More details:

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

{[4-({2-[(2-Hydroxyéthyl)amino]-2-oxoacétyl}sulfamoyl)phényl]amino}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[[[2-[(2-hydroxyethyl)amino]-1,2-dioxoethyl]amino]sulfonyl]phenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl {[4-({[(2-hydroxyethyl)amino](oxo)acetyl}sulfamoyl)phenyl]amino}(oxo)acetate [ACD/IUPAC Name]
Ethyl-{[4-({[(2-hydroxyethyl)amino](oxo)acetyl}sulfamoyl)phenyl]amino}(oxo)acetat [German] [ACD/IUPAC Name]
81717-18-2 [RN]
Acetic acid, ((4-((((2-hydroxyethyl)amino)oxoacetyl)amino)sulfonyl)phenyl)amino)oxo-, ethyl ester
ETHYL [4-[(2-HYDROXYETHYLCARBAMOYLFORMYL)SULFAMOYL]PHENYL]CARBAMOYLFOR MATE

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

BRN 5161648 [DBID]

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: 1.587
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 259.7±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) =  -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-020  (Modified Grain method)
    Subcooled liquid VP: 2.13E-017 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):  4.72e+004
       log Kow used: -2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.83  (KowWin est)
  Log Kaw used:  -21.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3163
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5349  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4994
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3784
 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):  2.84E-015 Pa (2.13E-017 mm Hg)
  Log Koa (Koawin est  ): 18.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+009 
       Octanol/air (Koa) model:  2E+006 
   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 =  30.6528 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  24.74
      Log Koc:  1.393 

 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: -2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+020  hours   (1.079E+019 days)
    Half-Life from Model Lake : 2.825E+021  hours   (1.177E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.52e-006       8.37         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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