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Search term: MF = 'C_{12}H_{16}N_{2}O'

ChemSpider 2D Image | 1-Benzyl-1,4-diazepan-5-one | C12H16N2O

1-Benzyl-1,4-diazepan-5-one

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID209430

More details:






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

1-Benzyl-[1,4]diazepan-5-one
1-Benzyl-1,4-diazepan-5-on [German] [ACD/IUPAC Name]
1-Benzyl-1,4-diazepan-5-one [ACD/IUPAC Name]
1-Benzyl-1,4-diazépan-5-one [French] [ACD/IUPAC Name]
5H-1,4-Diazepin-5-one, hexahydro-1-(phenylmethyl)- [ACD/Index Name]
"1-BENZYL-1,4-DIAZEPAN-5-ONE"|"1-BENZYL-1,4-DIAZEPAN-5-ONE"
[55186-89-5]
1-benzyl-1,4-diazaperhydroepin-5-one
1-benzyl-1,4-diazepan-5-one(wx619104)
1-Benzyl-1,4-diazepan-5-one, 1-Benzyl-5-oxo-1,4-diazepane
More...

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

CCRIS 4693 [DBID]
MFCD00225259 [DBID]
NSC45105 [DBID]
Peakdale1_000767 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 379.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.5±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.35
Polar Surface Area: 32 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 186.1±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-005 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):  1.288e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1737e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -10.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2105
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5530
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1633 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1660
      Log Koc:  3.220 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+009  hours   (6.064E+007 days)
    Half-Life from Model Lake : 1.588E+010  hours   (6.615E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.15e-006       1.9          1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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