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Search term: YVOZWUIIIMDJDK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-(4-Bromophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid | C16H12BrNO2S

4-(4-Bromophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID4167123

More details:






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

1,5-Benzothiazepine-2-carboxylic acid, 4-(4-bromophenyl)-2,3-dihydro- [ACD/Index Name]
4-(4-Bromophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid [ACD/IUPAC Name]
4-(4-Bromphenyl)-2,3-dihydro-1,5-benzothiazepin-2-carbonsäure [German] [ACD/IUPAC Name]
Acide 4-(4-bromophényl)-2,3-dihydro-1,5-benzothiazépine-2-carboxylique [French] [ACD/IUPAC Name]
(E)-4-(4-BROMOPHENYL)-2,3-DIHYDROBENZO[B][1,4]THIAZEPINE-2-CARBOXYLIC ACID
4-(4-bromophenyl)-2,3-dihydrobenzo[b][1,4]thiazepine-2-carboxylic acid
4-(4-bromophenyl)-2H,3H-benzo[b]1,4-thiazepine-2-carboxylic acid
496784-55-5 [RN]
MFCD02952663 [MDL number]
YVOZWUIIIMDJDK-UHFFFAOYSA-N

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 512.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.6±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 19.14
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 231.0±7.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.817
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.976E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -9.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.0403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1789
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1547 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+004
      Log Koc:  4.259 

 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: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+008  hours   (9.342E+006 days)
    Half-Life from Model Lake : 2.446E+009  hours   (1.019E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00033         8.24         1000       
   Water     8.52            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 2.19e+003 hr




                    

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