ChemSpider 2D Image | 1,4-Bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane | C27H40N2O6

1,4-Bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane

  • Molecular FormulaC27H40N2O6
  • Average mass488.616 Da
  • Monoisotopic mass488.288635 Da
  • ChemSpider ID50084

More details:






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

1,4-Bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepan [German] [ACD/IUPAC Name]
1,4-Bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane [ACD/IUPAC Name]
1,4-Bis[2-(3,4,5-triméthoxyphényl)éthyl]-1,4-diazépane [French] [ACD/IUPAC Name]
1H-1,4-Diazepine, hexahydro-1,4-bis[2-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index 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: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 149.4±27.3 °C
Index of Refraction: 1.529
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 19.12
Polar Surface Area: 62 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 446.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  19.85
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-018  atm-m3/mole
   Group Method:   1.20E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -15.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0052
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3816
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8963
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  1.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.7924 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.025 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.588E+007
      Log Koc:  7.662 

 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 = 1.679 (BCF = 47.71)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.079E+009  hours   (4.494E+007 days)
    Half-Life from Model Lake : 1.177E+010  hours   (4.902E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00213         0.634        1000       
   Water     7.1             4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.252           3.89e+004    0          
     Persistence Time: 5.55e+003 hr




                    

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