ChemSpider 2D Image | 2-(Methylamino)-2,4,6-cycloheptatrien-1-one | C8H9NO

2-(Methylamino)-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID809830

More details:

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

2-(Methylamino)-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-(Methylamino)-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-(Méthylamino)-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2,4,6-Cycloheptatrien-1-one, 2-(methylamino)- [ACD/Index Name]
2-(methylamino)cyclohepta-2,4,6-trien-1-one
2229-97-2 [RN]
AC1LID8A
AGN-PC-0JY6GD
AKOS006222307
MCULE-2527837485
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00519701 [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: 286.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 136.3±21.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 40.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 48.16
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 48.56
    Polar Surface Area: 29 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 37.1±5.0 dyne/cm
    Molar Volume: 127.0±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0334  (Modified Grain method)
    Subcooled liquid VP: 0.0442 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):  1.082e+005
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3099e+005 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 :   8.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -5.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.8515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4924
   Biowin6 (MITI Non-Linear Model):   0.3395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1743
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 6.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  8.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  6.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7678 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.38
      Log Koc:  1.702 

 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 = 0.126 (BCF = 1.338)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8302  hours   (345.9 days)
    Half-Life from Model Lake : 9.067E+004  hours   (3778 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.256           2.19         1000       
   Water     42              360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 382 hr

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