ChemSpider 2D Image | 1-Methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane | C17H28N2O3

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

  • Molecular FormulaC17H28N2O3
  • Average mass308.416 Da
  • Monoisotopic mass308.209991 Da
  • ChemSpider ID50082

More details:






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

1H-1,4-Diazepine, hexahydro-1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index Name]
1-Methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepan [German] [ACD/IUPAC Name]
1-Methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane [ACD/IUPAC Name]
1-Méthyl-4-[2-(3,4,5-triméthoxyphényl)éthyl]-1,4-diazépane [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 112.4±25.9 °C
Index of Refraction: 1.510
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 34 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 296.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-005 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):  4785
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2606.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   8.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.176E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.8184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7588  (months      )
   Biowin4 (Primary Survey Model) :   2.9896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3210
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9846
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 12.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.7356 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.659 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.848E+004
      Log Koc:  4.267 

 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 = 0.533 (BCF = 3.415)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.158E+007  hours   (4.825E+005 days)
    Half-Life from Model Lake : 1.263E+008  hours   (5.263E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000803        0.655        1000       
   Water     32.5            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement