ChemSpider 2D Image | 1,4-Diazepane-1,4-diylbis[(3-methylphenyl)methanone] | C21H24N2O2

1,4-Diazepane-1,4-diylbis[(3-methylphenyl)methanone]

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID501481

More details:

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

1,4-Diazepan-1,4-diylbis[(3-methylphenyl)methanon] [German] [ACD/IUPAC Name]
1,4-Diazepane-1,4-diylbis[(3-methylphenyl)methanone] [ACD/IUPAC Name]
1,4-Diazépane-1,4-diylbis[(3-méthylphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[1-(3-methylphenyl)- [ACD/Index Name]
(1,4-diazepane-1,4-diyl)bis(m-tolylmethanone)
[4-(3-Methyl-benzoyl)-[1,4]diazepan-1-yl]-m-tolyl-methanone
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
1,4-bis(3-methylbenzoyl)-1,4-diazepane
1,4-Diazepane, N,N'-bis(3-methylbenzoyl)-
1H-1,4-diazepine, hexahydro-1,4-bis(3-methylbenzoyl)-
More...

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

EU-0041453 [DBID]
IFLab1_003818 [DBID]
MLS000533655 [DBID]
SMR000141098 [DBID]
ZINC00105860 [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: 550.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 248.1±22.5 °C
Index of Refraction: 1.592
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.40
ACD/KOC (pH 5.5): 600.06
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.40
ACD/KOC (pH 7.4): 600.06
Polar Surface Area: 41 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 292.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-008 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):  46.01
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1170
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4067
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8835 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+004
      Log Koc:  4.129 

 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 = 1.293 (BCF = 19.65)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+008  hours   (1.929E+007 days)
    Half-Life from Model Lake :  5.05E+009  hours   (2.104E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00042         4.68         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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