ChemSpider 2D Image | 1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-1,4-diazepane | C29H36N2O

1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-1,4-diazepane

  • Molecular FormulaC29H36N2O
  • Average mass428.609 Da
  • Monoisotopic mass428.282776 Da
  • ChemSpider ID144200

More details:

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

1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-1,4-diazepan [German] [ACD/IUPAC Name]
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-1,4-diazepane [ACD/IUPAC Name]
1-[2-(Diphénylméthoxy)éthyl]-4-(3-phénylpropyl)-1,4-diazépane [French] [ACD/IUPAC Name]
1H-1,4-Diazepine, 1-(2-(diphenylmethoxy)ethyl)hexahydro-4-(3-phenylpropyl)-
1H-1,4-Diazepine, 1-[2-(diphenylmethoxy)ethyl]hexahydro-4-(3-phenylpropyl)- [ACD/Index Name]
1-(2-(2-(Diphenyl)methoxy)ethyl)-4-(3-phenylpropyl)homopiperazine
1-(2-Benzhydryloxy-ethyl)-4-(3-phenyl-propyl)-[1,4]diazepane
150151-14-7 [RN]
18002-28-3 [RN]
1H-1,4-Diazepine,1-[2-(diphenylmethoxy)ethyl]hexahydro-4-(3-phenylpropyl)-

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

LR 1111 [DBID]
LR-1111 [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: 548.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 143.9±27.3 °C
Index of Refraction: 1.570
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 14.01
ACD/KOC (pH 5.5): 30.38
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 262.55
ACD/KOC (pH 7.4): 569.42
Polar Surface Area: 16 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 406.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-011  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  0.1999
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2245
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5897  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3771
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9326
 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):  8.88E-007 Pa (6.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.7355 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+007
      Log Koc:  7.059 

 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 = 3.822 (BCF = 6631)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.971E+009  hours   (2.488E+008 days)
    Half-Life from Model Lake : 6.514E+010  hours   (2.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       4.33e-005       1.02         1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.8            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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