ChemSpider 2D Image | (4S,7S,12bR)-6-Oxo-7-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid | C24H26N2O4S

(4S,7S,12bR)-6-Oxo-7-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid

  • Molecular FormulaC24H26N2O4S
  • Average mass438.539 Da
  • Monoisotopic mass438.161316 Da
  • ChemSpider ID118145

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7S,12bR)-6-Oxo-7-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S,7S,12bR)-6-Oxo-7-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid [ACD/IUPAC Name]
Acide (4S,7S,12bR)-6-oxo-7-{[(2S)-3-phényl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazépine-4-carboxylique [French] [ACD/IUPAC Name]
Pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-6-oxo-, (4S,7S,12bR)- [ACD/Index Name]
(4S-(4A,7A(R*),12BBETA))-1,2,3,4,6,7,8,12B-CTAHYDRO-7-((2-MERCAPTO-1-OXO-3-PHENYLPROPYL)AMINO)- 6- OXOPYRIDO[2,1-A] (2) BENZAZEPINE-4-CARBOXYLIC ACID
(4S-(4α,7α(R*),12bβ))-1,2,3,4,6,7,8,12b-Octahydro-7-((2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid
142695-09-8 [RN]
Mdl 100,173
Mdl 101,628
Pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-((2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4S-(4α,7α(R*),12bβ))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mdl 100173 [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: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.3±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 326.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  4.711
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.142 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 :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2692
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1719
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4111
 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):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       Octanol/air (Koa) model:  4.73E+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 = 105.1377 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 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    :  6.723E+004
      Log Koc:  4.828 

 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: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.431E+013  hours   (3.93E+012 days)
    Half-Life from Model Lake : 1.029E+015  hours   (4.287E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000487        2.44         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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