ChemSpider 2D Image | 5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid | C19H24N2O4S2

5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

  • Molecular FormulaC19H24N2O4S2
  • Average mass408.535 Da
  • Monoisotopic mass408.117737 Da
  • ChemSpider ID21232963

More details:

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

5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepin-7-carbonsäure [German] [ACD/IUPAC Name]
5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid [ACD/IUPAC Name]
7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo- [ACD/Index Name]
Acide 5-oxo-4-[(3-phényl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazépine-7-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 690.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.2±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.51
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 280.6±7.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-017  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  8.746
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.023E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0187
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1248
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5733
 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):  5.92E-012 Pa (4.44E-014 mm Hg)
  Log Koa (Koawin est  ): 18.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+005 
       Octanol/air (Koa) model:  8.53E+005 
   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 = 220.6991 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  1546
      Log Koc:  3.189 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+014  hours   (8.429E+012 days)
    Half-Life from Model Lake : 2.207E+015  hours   (9.195E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00162         1.16         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.255           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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