ChemSpider 2D Image | 4,4-Bis(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine | C25H21NO2S

4,4-Bis(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID8843987

More details:






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

4,4-Bis(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin [German] [ACD/IUPAC Name]
4,4-Bis(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine [ACD/IUPAC Name]
4,4-Bis(4-méthoxyphényl)-4H-pyrrolo[2,1-c][1,4]benzothiazine [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,1-c][1,4]benzothiazine, 4,4-bis(4-methoxyphenyl)- [ACD/Index Name]
4,4-Bis-(4-methoxy-phenyl)-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18773.31
ACD/KOC (pH 5.5): 39864.60
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18773.31
ACD/KOC (pH 7.4): 39864.60
Polar Surface Area: 49 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 334.2±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-011  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  0.0004975
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -12.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6372
   Biowin2 (Non-Linear Model)     :   0.5272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1058
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7327
 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):  9.89E-007 Pa (7.42E-009 mm Hg)
  Log Koa (Koawin est  ): 19.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  3.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.282E+006
      Log Koc:  6.918 

 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 = 4.423 (BCF = 2.651e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+011  hours   (6.072E+009 days)
    Half-Life from Model Lake :  1.59E+012  hours   (6.624E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       3.25e-006       1.27         1000       
   Water     1.47            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 5.95e+003 hr




                    

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