ChemSpider 2D Image | 4-[2-(Diphenylmethoxy)ethyl]-1,4-oxazepane | C20H25NO2

4-[2-(Diphenylmethoxy)ethyl]-1,4-oxazepane

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID171364

More details:

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

1,4-Oxazepine, 4-[2-(diphenylmethoxy)ethyl]hexahydro- [ACD/Index Name]
4-[2-(Diphenylmethoxy)ethyl]-1,4-oxazepan [German] [ACD/IUPAC Name]
4-[2-(Diphenylmethoxy)ethyl]-1,4-oxazepane [ACD/IUPAC Name]
4-[2-(Diphénylméthoxy)éthyl]-1,4-oxazépane [French] [ACD/IUPAC Name]
1,4-Oxazepine, hexahydro-4-(2-(diphenylmethoxy)ethyl)-
19732-39-9 [RN]
4-[2-(Diphenylmethoxy)ethyl]hexahydro-1,4-oxazepine
Hexahydro-4-(2-(diphenylmethoxy)ethyl)-1,4-oxazepine
Linadryl H
N-(2-Benzhydryloksy-etylo)homomorfolina [Polish]

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

BRN 1139673 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 131.2±17.3 °C
Index of Refraction: 1.550
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 9.83
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 76.62
ACD/KOC (pH 7.4): 501.61
Polar Surface Area: 22 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 291.3±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-007  (Modified Grain method)
    Subcooled liquid VP: 5.8E-006 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):  194.2
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0445
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7862
 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):  0.000773 Pa (5.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6176 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6326
      Log Koc:  3.801 

 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 = 1.772 (BCF = 59.18)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.075E+007  hours   (1.281E+006 days)
    Half-Life from Model Lake : 3.355E+008  hours   (1.398E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000294        1.4          1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.448           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement