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Search term: MF = 'C_{15}H_{13}NOS'
ChemSpider 2D Image | 2,3-DIHYDRO-2-PHENYL-1,5-BENZOTHIAZEPIN-4(5H)-ONE | C15H13NOS

2,3-DIHYDRO-2-PHENYL-1,5-BENZOTHIAZEPIN-4(5H)-ONE

  • Molecular FormulaC15H13NOS
  • Average mass255.335 Da
  • Monoisotopic mass255.071777 Da
  • ChemSpider ID345211

More details:

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

1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-phenyl- [ACD/Index Name]
2,3-DIHYDRO-2-PHENYL-1,5-BENZOTHIAZEPIN-4(5H)-ONE
29476-22-0 [RN]
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-on [German] [ACD/IUPAC Name]
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one [ACD/IUPAC Name]
2-Phényl-2,3-dihydro-1,5-benzothiazépin-4(5H)-one [French] [ACD/IUPAC Name]
MFCD00158619 [MDL number]
2,3-Dihydro-2-phenyl-1,5-benzothiazepin-4-(5H)-one
2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
2-Phenyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
More...

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

AIDS149904 [DBID]
AIDS-149904 [DBID]
BAS 01268108 [DBID]
Maybridge3_004360 [DBID]
MLS000068650 [DBID]
NSC685713 [DBID]
SMR000010298 [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: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 149.98
ACD/KOC (pH 5.5): 1256.61
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.98
ACD/KOC (pH 7.4): 1256.64
Polar Surface Area: 54 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 210.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-007 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):  39.11
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4594
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1281 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5351
      Log Koc:  3.728 

 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 = 1.781 (BCF = 60.43)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+008  hours   (6.091E+006 days)
    Half-Life from Model Lake : 1.595E+009  hours   (6.645E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000134        3.56         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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