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Search term: MF = 'C_{18}H_{17}NO_{4}S'
ChemSpider 2D Image | MFCD00153902 | C18H17NO4S

MFCD00153902

  • Molecular FormulaC18H17NO4S
  • Average mass343.397 Da
  • Monoisotopic mass343.087830 Da
  • ChemSpider ID9285807

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate [ACD/IUPAC Name]
(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl-acetat [German] [ACD/IUPAC Name]
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)- [ACD/Index Name]
87447-47-0 [RN]
Acétate de (2S,3S)-2-(4-méthoxyphényl)-4-oxo-2,3,4,5-tétrahydro-1,5-benzothiazépin-3-yle [French] [ACD/IUPAC Name]
MFCD00153902
(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate
(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl acetate
(2S-CIS)-3-(ACETYLOXY)2,3-DIHYDRO-2-(4-METHOXY-PHENYL)-1,5-BENZOTHIAZEPIN-4(5H)-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A9559_SIGMA [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: 535.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.9±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.18
ACD/KOC (pH 5.5): 1363.99
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.18
ACD/KOC (pH 7.4): 1363.99
Polar Surface Area: 90 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 257.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  10.94
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1003
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.1680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2320
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  1.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2531 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1739
      Log Koc:  3.240 

 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 = 1.818 (BCF = 65.8)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+011  hours   (7.086E+009 days)
    Half-Life from Model Lake : 1.855E+012  hours   (7.73E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       5.55e-006       2.67         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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