ChemSpider 2D Image | N-{2-[(2-Ethyl-6,11-dihydrodibenzo[b,e]oxepin-11-yl)sulfanyl]ethyl}-N-isopropyl-2-propanamine | C24H33NOS

N-{2-[(2-Ethyl-6,11-dihydrodibenzo[b,e]oxepin-11-yl)sulfanyl]ethyl}-N-isopropyl-2-propanamine

  • Molecular FormulaC24H33NOS
  • Average mass383.590 Da
  • Monoisotopic mass383.228271 Da
  • ChemSpider ID2330858

More details:

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

2-Propanamine, N-[2-[(2-ethyl-6,11-dihydrodibenz[b,e]oxepin-11-yl)thio]ethyl]-N-(1-methylethyl)- [ACD/Index Name]
N-{2-[(2-Ethyl-6,11-dihydrodibenzo[b,e]oxepin-11-yl)sulfanyl]ethyl}-N-isopropyl-2-propanamin [German] [ACD/IUPAC Name]
N-{2-[(2-Ethyl-6,11-dihydrodibenzo[b,e]oxepin-11-yl)sulfanyl]ethyl}-N-isopropyl-2-propanamine [ACD/IUPAC Name]
N-{2-[(2-Éthyl-6,11-dihydrodibenzo[b,e]oxépin-11-yl)sulfanyl]éthyl}-N-isopropyl-2-propanamine [French] [ACD/IUPAC Name]
2-((2-ETHYL-6,11-DIHYDRODIBENZ(B,E)OXEPIN-11-YL)THIO)-N,N-BIS(1-METHYL ETHYL)ETHANAMINE
2-((2-Ethyl-6,11-dihydrodibenz(b,e)oxepin-11-yl)thio)-N,N-bis(1-methylethyl)ethanamine
2-((2-ETHYL-6,11-DIHYDRODIBENZO[B,E]OXEPIN-11-YL)THIO)-N,N-BIS(1-METHYL ETHYL)ETHANAMINE
2-Ethyl-11-(2-(diisopropylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin
87673-20-9 [RN]
Ethanamine, N,N-bis(1-methylethyl)-2-((2-ethyl-6,11-dihydrodibenz(b,e)oxepin-11-yl)thio)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 12.46
ACD/KOC (pH 5.5): 28.15
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 48.60
ACD/KOC (pH 7.4): 109.78
Polar Surface Area: 38 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 354.0±5.0 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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.004414
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9637  (months      )
   Biowin4 (Primary Survey Model) :   3.0149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3827
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5024
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3859 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.341E+006
      Log Koc:  6.524 

 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 = 4.566 (BCF = 3.681e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+006  hours   (1.435E+005 days)
    Half-Life from Model Lake : 3.757E+007  hours   (1.565E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00259         1.4          1000       
   Water     1.41            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 5.7e+003 hr

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