ChemSpider 2D Image | N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid | C17H20N2O9S

N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid

  • Molecular FormulaC17H20N2O9S
  • Average mass428.414 Da
  • Monoisotopic mass428.088959 Da
  • ChemSpider ID393128

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide N-(4-{[(2R)-2-carboxy-1-pyrrolidinyl]sulfonyl}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2R)-2-carboxy-1-pyrrolidinyl]sulfonyl]benzoyl]- [ACD/Index Name]
N-(4-{[(2R)-2-Carboxy-1-pyrrolidinyl]sulfonyl}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2R)-2-Carboxy-1-pyrrolidinyl]sulfonyl}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid
(2S)-2-({4-[(2R)-2-carboxypyrrolidin-1-ylsulfonyl]phenyl}formamido)pentanedioic acid
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid
(2S)-2-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid
4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE
CHEMBL325414
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SP-722 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -5.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 275.3±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-017  (Modified Grain method)
    Subcooled liquid VP: 6.31E-014 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):  541.5
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6301.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -22.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.8243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2920  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5918  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2604
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0123
 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):  8.41E-012 Pa (6.31E-014 mm Hg)
  Log Koa (Koawin est  ): 21.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+005 
       Octanol/air (Koa) model:  2.01E+009 
   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 =  36.3507 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 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    :  3946
      Log Koc:  3.596 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.941E+021  hours   (1.226E+020 days)
    Half-Life from Model Lake : 3.209E+022  hours   (1.337E+021 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       5.04e-010       7.06         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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