ChemSpider 2D Image | 18IZ008EU6 | C23H28N2O5S2

18IZ008EU6

  • Molecular FormulaC23H28N2O5S2
  • Average mass476.609 Da
  • Monoisotopic mass476.143951 Da
  • ChemSpider ID391964

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-(2S,6R)-6-[[(1S)-1-Carboxy-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid 6-ethyl ester
[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid [ACD/IUPAC Name]
[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]essigsäure [German] [ACD/IUPAC Name]
[(2S,6R)-6-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(2-thienyl)-1,4-thiazepan-4-yl]acetic acid
[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid
[2S-[2a,6b(R*)]]-6-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid
1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, (2S,6R)- [ACD/Index Name]
111902-57-9 [RN]
18IZ008EU6
Acide [(2S,6R)-6-{[(2S)-1-éthoxy-1-oxo-4-phényl-2-butanyl]amino}-5-oxo-2-(2-thiényl)-1,4-thiazépan-4-yl]acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6712 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 23.84
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 357.1±5.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  2.376
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -17.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3143
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1292
   Biowin6 (MITI Non-Linear Model):   0.0121
 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):  8.17E-011 Pa (6.13E-013 mm Hg)
  Log Koa (Koawin est  ): 20.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+004 
       Octanol/air (Koa) model:  8.15E+007 
   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 = 190.0282 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.039E+004
      Log Koc:  4.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+016  hours   (6.011E+014 days)
    Half-Life from Model Lake : 1.574E+017  hours   (6.558E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.77e-006       1.35         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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