ChemSpider 2D Image | (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID | C21H32N2O9S

(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID

  • Molecular FormulaC21H32N2O9S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290538

More details:

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

(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
{4-[2,2-Bis(ethoxycarbonyl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]phenyl}sulfamic acid [ACD/IUPAC Name]
{4-[2,2-Bis(ethoxycarbonyl)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butyl]phenyl}sulfamidsäure [German] [ACD/IUPAC Name]
Acide {4-[2,2-bis(éthoxycarbonyl)-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butyl]phényl}sulfamique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-2-[[4-(sulfoamino)phenyl]methyl]-, 1,3-diethyl ester [ACD/Index Name]
3UN
N-[4-(2-{2-[(tert-butoxycarbonyl)amino]ethyl}-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)phenyl]sulfamic acid
N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-015  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  4.044
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.508e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.721E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -17.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6297
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8541  (months      )
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2861
 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):  1.06E-010 Pa (7.93E-013 mm Hg)
  Log Koa (Koawin est  ): 17.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+004 
       Octanol/air (Koa) model:  8.63E+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 =  69.8141 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 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    :  1872
      Log Koc:  3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.879  years  
  Kb Half-Life at pH 7:      18.788  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.749E+015  hours   (3.229E+014 days)
    Half-Life from Model Lake : 8.454E+016  hours   (3.522E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.55e-006       3.68         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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