ChemSpider 2D Image | 1,1'-(1,4-Diazepane-1,4-diyl)bis[2-(4-isopropylphenoxy)-1-propanone] | C29H40N2O4

1,1'-(1,4-Diazepane-1,4-diyl)bis[2-(4-isopropylphenoxy)-1-propanone]

  • Molecular FormulaC29H40N2O4
  • Average mass480.639 Da
  • Monoisotopic mass480.298798 Da
  • ChemSpider ID4161692

More details:

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

1,1'-(1,4-Diazepan-1,4-diyl)bis[2-(4-isopropylphenoxy)-1-propanon] [German] [ACD/IUPAC Name]
1,1'-(1,4-Diazepane-1,4-diyl)bis[2-(4-isopropylphenoxy)-1-propanone] [ACD/IUPAC Name]
1,1'-(1,4-Diazépane-1,4-diyl)bis[2-(4-isopropylphénoxy)-1-propanone] [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
1,4-bis[2-(4-isopropylphenoxy)propanoyl]-1,4-diazepane
1H-1,4-diazepine, hexahydro-1,4-bis[2-[4-(1-methylethyl)phenoxy]-1-oxopropyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 656.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.0±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4248.96
ACD/KOC (pH 5.5): 13763.14
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4248.96
ACD/KOC (pH 7.4): 13763.16
Polar Surface Area: 59 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 439.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  0.0285
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3122
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7626  (months      )
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0281
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2790
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  3.94E+003 
   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 = 125.3693 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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    :  1.179E+006
      Log Koc:  6.071 

 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 = 3.379 (BCF = 2393)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.222E+009  hours   (1.759E+008 days)
    Half-Life from Model Lake : 4.606E+010  hours   (1.919E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00628         2.05         1000       
   Water     5.22            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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