ChemSpider 2D Image | N-[2-(Diisobutylamino)ethyl]-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide | C27H37N3OS

N-[2-(Diisobutylamino)ethyl]-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide

  • Molecular FormulaC27H37N3OS
  • Average mass451.667 Da
  • Monoisotopic mass451.265747 Da
  • ChemSpider ID20249852

More details:

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

Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-[2-[bis(2-methylpropyl)amino]ethyl]-11-propyl- [ACD/Index Name]
N-[2-(Diisobutylamino)ethyl]-11-propyldibenzo[b,f][1,4]thiazepin-8-carboxamid [German] [ACD/IUPAC Name]
N-[2-(Diisobutylamino)ethyl]-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide [ACD/IUPAC Name]
N-[2-(Diisobutylamino)éthyl]-11-propyldibenzo[b,f][1,4]thiazépine-8-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.2±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 137.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 10.23
ACD/KOC (pH 5.5): 26.67
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 239.27
ACD/KOC (pH 7.4): 624.17
Polar Surface Area: 70 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 409.0±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-013  (Modified Grain method)
    Subcooled liquid VP: 9.89E-011 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):  3.773e-005
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8920  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3351
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0483
 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):  1.32E-008 Pa (9.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  1.15E+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 = 144.0843 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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    :  1.252E+007
      Log Koc:  7.098 

 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 = 4.011 (BCF = 1.026e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.284E+010  hours   (2.619E+009 days)
    Half-Life from Model Lake : 6.856E+011  hours   (2.857E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000657        1.78         1000       
   Water     1.2             1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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