ChemSpider 2D Image | 2-{2-[(5-Carboxypentyl)amino]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | C22H31N3O6S

2-{2-[(5-Carboxypentyl)amino]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

  • Molecular FormulaC22H31N3O6S
  • Average mass465.563 Da
  • Monoisotopic mass465.193359 Da
  • ChemSpider ID106497

More details:

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

2-{2-[(5-Carboxypentyl)amino]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-{2-[(5-Carboxypentyl)amino]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
2642-55-9 [RN]
4-Thiazolidinecarboxylic acid, 2-[2-[(5-carboxypentyl)amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl- [ACD/Index Name]
Acide 2-{2-[(5-carboxypentyl)amino]-2-oxo-1-[(2-phénylacétyl)amino]éthyl}-5,5-diméthyl-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
2-(2-((5-Carboxypentyl)amino)-2-oxo-1-((phenylacetyl)amino)ethyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid
4-Thiazolidinecarboxylic acid, 2-(2-((5-carboxypentyl)amino)-2-oxo-1-((phenylacetyl)amino)ethyl)-5,5-dimethyl-
9005-49-6 [RN]
Benzylpenicilloyl
Pre-Pen

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 824.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 452.1±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 369.7±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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-019  (Modified Grain method)
    Subcooled liquid VP: 7.69E-016 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):  3.583
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1012.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -20.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2442
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5506  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5800
 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):  1.03E-013 Pa (7.69E-016 mm Hg)
  Log Koa (Koawin est  ): 19.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+007 
       Octanol/air (Koa) model:  7.05E+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 = 461.6767 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.681 Min
   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    :  6.03E+004
      Log Koc:  4.780 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+019  hours   (6.319E+017 days)
    Half-Life from Model Lake : 1.654E+020  hours   (6.893E+018 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       4.26e-006       0.556        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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