ChemSpider 2D Image | (2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b][1,4]thiazepin-3-yl acetate | C26H28N2O4S

(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b][1,4]thiazepin-3-yl acetate

  • Molecular FormulaC26H28N2O4S
  • Average mass464.577 Da
  • Monoisotopic mass464.176971 Da
  • ChemSpider ID115153

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b][1,4]thiazepin-3-yl acetate [ACD/IUPAC Name]
(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b][1,4]thiazepin-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S)-5-[2-(diméthylamino)éthyl]-2-(4-méthoxyphényl)-4-oxo-2,3,4,5-tétrahydronaphto[1,2-b][1,4]thiazépin-3-yle [French] [ACD/IUPAC Name]
Naphtho(1,2-b)(1,4)thiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, cis-(+)-
Naphtho[1,2-b][1,4]thiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)- [ACD/Index Name]
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-2-(4-METHOXYPHENYL)-4-OXO-2H,3H,4H,5H-NAPHTHO[1,2-B][1,4]THIAZEPIN-3-YL ACETATE
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-2-(4-METHOXYPHENYL)-4-OXO-2H,3H-NAPHTHO[1,2-B][1,4]THIAZEPIN-3-YL ACETATE
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
108383-95-5 [RN]
3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(dimethylamino)ethyl)naphtho(1,2-b)1,4-thiazepin-4(5H)-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 663.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.3±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 9.13
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 56.45
ACD/KOC (pH 7.4): 228.22
Polar Surface Area: 84 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 360.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-011 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):  0.4898
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -15.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9456  (months      )
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0961
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6049
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 19.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  6.67E+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 = 250.9977 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  6.445E+005
      Log Koc:  5.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.357 (BCF = 227.7)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+014  hours   (6.252E+012 days)
    Half-Life from Model Lake : 1.637E+015  hours   (6.821E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.72e-006       1.02         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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