ChemSpider 2D Image | (4R,7S,12bS)-7-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-3,4,6,7,8,12b-hexahydro-6-oxo-1H-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid | C24H26N2O5S

(4R,7S,12bS)-7-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-3,4,6,7,8,12b-hexahydro-6-oxo-1H-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid

  • Molecular FormulaC24H26N2O5S
  • Average mass454.539 Da
  • Monoisotopic mass454.156250 Da
  • ChemSpider ID4677937
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,7S,12bS)-7-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-3,4,6,7,8,12b-hexahydro-6-oxo-1H-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
(4R,7S,12bS)-7-{[(1S)-1-Carboxy-3-phenylpropyl]amino}-6-oxo-3,4,6,7,8,12b-hexahydro-1H-[1,4]thiazino[3,4-a][2]benzazepin-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,7S,12bS)-7-{[(1S)-1-Carboxy-3-phenylpropyl]amino}-6-oxo-3,4,6,7,8,12b-hexahydro-1H-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid [ACD/IUPAC Name]
116360-59-9 [RN]
1H-[1,4]Thiazino[3,4-a][2]benzazepine-4-carboxylic acid, 7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3,4,6,7,8,12b-hexahydro-6-oxo-, (4R,7S,12bS)- [ACD/Index Name]
Acide (4R,7S,12bS)-7-{[(1S)-1-carboxy-3-phénylpropyl]amino}-6-oxo-3,4,6,7,8,12b-hexahydro-1H-[1,4]thiazino[3,4-a][2]benzazépine-4-carboxylique [French] [ACD/IUPAC Name]
1H-(1,4)Thiazino(3,4-a)(2)benzazepine-4-carboxylic acid, 7-((1-carboxy-3-phenylpropyl)amino)-3,4,6,7,8,12b-hexahydro-6-oxo-, (4R-(4α,7α(S*),12β))-
1H-[1,4]Thiazino[3,4-a][2]benzazepine-4-carboxylicacid, 7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3,4,6,7,8,12b-hexahydro-6-oxo-,(4R,7S,12bS)-
7-(1-Carboxy-3-phenylpropyl)amino-3,4,6,7,8,12b-hexahydro-6-oxo-1H-(1,4)thiazino(3,4-a)-2-benzazepine-4-carboxylic acid

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

Mdl 27788 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 747.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.7±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 323.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-017  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.8142
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2602 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 :   1.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -20.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2779
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7664  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1020
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3331
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 21.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  7.36E+008 
   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 = 156.9500 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 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    :  6.032E+005
      Log Koc:  5.780 

 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: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.675E+018  hours   (2.781E+017 days)
    Half-Life from Model Lake : 7.282E+019  hours   (3.034E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.59e-008       1.64         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr


Click to predict properties on the Chemicalize site