ChemSpider 2D Image | {4-[2-Benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid | C19H21NO7S

{4-[2-Benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

  • Molecular FormulaC19H21NO7S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290537

More details:

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

{4-[2-Benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid [ACD/IUPAC Name]
{4-[2-Benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamidsäure [German] [ACD/IUPAC Name]
Acide {4-[2-benzyl-3-méthoxy-2-(méthoxycarbonyl)-3-oxopropyl]phényl}sulfamique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-(phenylmethyl)-2-[[4-(sulfoamino)phenyl]methyl]-, 1,3-dimethyl ester [ACD/Index Name]
2UN
CHEMBL379000
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL379000/
N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-011 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):  21.52
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5798e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.986E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9554
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2394  (months      )
   Biowin4 (Primary Survey Model) :   3.4322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1979
 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):  2.64E-009 Pa (1.98E-011 mm Hg)
  Log Koa (Koawin est  ): 13.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  3.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6888 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 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    :  2218
      Log Koc:  3.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.775  years  
  Kb Half-Life at pH 7:      17.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.655E+011  hours   (2.356E+010 days)
    Half-Life from Model Lake : 6.169E+012  hours   (2.57E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00155         4.3          1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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