ChemSpider 2D Image | 3-(Benzylamino)-2-cyclohexen-1-one | C13H15NO

3-(Benzylamino)-2-cyclohexen-1-one

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID282927

More details:

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

2-Cyclohexen-1-one, 3-[(phenylmethyl)amino]- [ACD/Index Name]
3-(Benzylamino)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(Benzylamino)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(Benzylamino)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(benzylamino)cyclohex-2-en-1-one
3-[(Phenylmethyl)amino]-2-cyclohexen-1-one
41609-04-5 [RN]
L6V BUTJ CM1R [WLN]
3-(benzylamino)cyclohex-2-en-1-one (en)
3-[benzylamino]cyclohex-2-en-1-one
More...

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

Enamine_000474 [DBID]
MLS000392354 [DBID]
NSC264027 [DBID]
SMR000261233 [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: 362.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 148.6±28.0 °C
    Index of Refraction: 1.571
    Molar Refractivity: 60.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 15.15
    ACD/KOC (pH 5.5): 184.73
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.21
    ACD/KOC (pH 7.4): 478.17
    Polar Surface Area: 29 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 184.3±5.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000381 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):  9334
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2094.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.1792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0784
 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):  0.0508 Pa (0.000381 mm Hg)
  Log Koa (Koawin est  ): 9.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-005 
       Octanol/air (Koa) model:  0.0006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.0458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9481 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1076
      Log Koc:  3.032 

 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 = 0.808 (BCF = 6.426)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.088E+005  hours   (3.787E+004 days)
    Half-Life from Model Lake : 9.914E+006  hours   (4.131E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0163          1.83         1000       
   Water     23.9            360          1000       
   Soil      76              720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 669 hr

    Click to predict properties on the Chemicalize site


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