ChemSpider 2D Image | 2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol | C22H19NO2S

2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

  • Molecular FormulaC22H19NO2S
  • Average mass361.457 Da
  • Monoisotopic mass361.113647 Da
  • ChemSpider ID18315548

More details:

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

2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol [ACD/IUPAC Name]
2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol [German] [ACD/IUPAC Name]
2-[2-(3-Méthoxyphényl)-2,3-dihydro-1,5-benzothiazépin-4-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[2,3-dihydro-2-(3-methoxyphenyl)-1,5-benzothiazepin-4-yl]- [ACD/Index Name]
(6Z)-6-[2-(3-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]cyclohexa-2,4-dien-1-one
2-(2-(3-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl)phenol
250640-53-0 [RN]
6-[2-(3-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]cyclohexa-2,4-dien-1-one
AC1OBFAO
AGN-PC-0LSA7Y

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 530.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 274.8±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1721.85
    ACD/KOC (pH 5.5): 7135.33
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1489.04
    ACD/KOC (pH 7.4): 6170.55
    Polar Surface Area: 67 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 294.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.1282
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -10.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8232
   Biowin2 (Non-Linear Model)     :   0.7375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2168
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 16.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  8.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7841 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.691E+006
      Log Koc:  6.755 

 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 = 3.534 (BCF = 3419)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+009  hours   (5.561E+007 days)
    Half-Life from Model Lake : 1.456E+010  hours   (6.067E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0014          2.04         1000       
   Water     3.06            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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