ChemSpider 2D Image | JTV-519 | C25H32N2O2S

JTV-519

  • Molecular FormulaC25H32N2O2S
  • Average mass424.599 Da
  • Monoisotopic mass424.218445 Da
  • ChemSpider ID1652

More details:

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

1-(2,3-Dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)-1-piperidinyl]-1-propanone
145903-06-6 [RN]
1-Propanone, 1-(2,3-dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-1-(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-1-propanon [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-1-(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-1-propanone [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-1-(7-méthoxy-2,3-dihydro-1,4-benzothiazépin-4(5H)-yl)-1-propanone [French] [ACD/IUPAC Name]
4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
JTV-519 [Wiki]
MFCD00935784 [MDL number]
1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)-1-piperidinyl]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10598851 [DBID]
EBY0ENK2GQ [DBID]
JTV-519 FREE BASE [DBID]
UNII-EBY0ENK2GQ [DBID]
K201 FREE BASE [DBID]
UNII:EBY0ENK2GQ [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 325.8±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 4.82
ACD/KOC (pH 5.5): 16.21
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 145.26
ACD/KOC (pH 7.4): 488.53
Polar Surface Area: 58 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 368.1±3.0 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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.1213
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8409  (months      )
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0112
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 18.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  2.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6830 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.336E+006
      Log Koc:  6.368 

 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 = 3.131 (BCF = 1353)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+012  hours   (2.086E+011 days)
    Half-Life from Model Lake : 5.461E+013  hours   (2.275E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       7.26e-007       1.28         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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