ChemSpider 2D Image | 4-(4-Methylbenzyl)-N-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide | C24H31N3O2S

4-(4-Methylbenzyl)-N-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

  • Molecular FormulaC24H31N3O2S
  • Average mass425.587 Da
  • Monoisotopic mass425.213684 Da
  • ChemSpider ID5052172

More details:

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

2H-1,4-Benzothiazine-6-carboxamide, 3,4-dihydro-4-[(4-methylphenyl)methyl]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
4-(4-Methylbenzyl)-N-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-6-carboxamid [German] [ACD/IUPAC Name]
4-(4-Methylbenzyl)-N-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide [ACD/IUPAC Name]
4-(4-Méthylbenzyl)-N-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide [French] [ACD/IUPAC Name]

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

ChemDiv2_007224 [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: 617.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 49.30
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 215.53
ACD/KOC (pH 7.4): 1432.26
Polar Surface Area: 70 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 359.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-010 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):  1.697
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.735E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -16.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0519
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2857
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8280
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 20.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  4.83E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.7333 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.793E+004
      Log Koc:  4.446 

 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 = 2.092 (BCF = 123.7)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+015  hours   (9.496E+013 days)
    Half-Life from Model Lake : 2.486E+016  hours   (1.036E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.45e-008       1.09         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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