ChemSpider 2D Image | 1,4-Diazepane-1,4-diylbis{[4-(pentyloxy)phenyl]methanone} | C29H40N2O4

1,4-Diazepane-1,4-diylbis{[4-(pentyloxy)phenyl]methanone}

  • Molecular FormulaC29H40N2O4
  • Average mass480.639 Da
  • Monoisotopic mass480.298798 Da
  • ChemSpider ID4161672

More details:

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

1,4-Diazepan-1,4-diylbis{[4-(pentyloxy)phenyl]methanon} [German] [ACD/IUPAC Name]
1,4-Diazepane-1,4-diylbis{[4-(pentyloxy)phenyl]methanone} [ACD/IUPAC Name]
1,4-Diazépane-1,4-diylbis{[4-(pentyloxy)phényl]méthanone} [French] [ACD/IUPAC Name]
Methanone, 1,1'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[1-[4-(pentyloxy)phenyl]- [ACD/Index Name]
1,4-bis[4-(pentyloxy)benzoyl]-1,4-diazepane
1H-1,4-diazepine, hexahydro-1,4-bis[4-(pentyloxy)benzoyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 651.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.7±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17246.31
ACD/KOC (pH 5.5): 37515.78
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17246.33
ACD/KOC (pH 7.4): 37515.82
Polar Surface Area: 59 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 440.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-014  (Modified Grain method)
    Subcooled liquid VP: 3.82E-011 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):  0.01619
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -11.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4197
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5090  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2575  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4864
   Biowin6 (MITI Non-Linear Model):   0.2117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8938
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  3.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9751 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.484E+005
      Log Koc:  5.542 

 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 = 2.600 (BCF = 398.3)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+010  hours   (8.318E+008 days)
    Half-Life from Model Lake : 2.178E+011  hours   (9.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0102          2.19         1000       
   Water     5.35            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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