ChemSpider 2D Image | Cyclohexane-1,3-dione, 2-allylaminomethylene-5,5-dimethyl- | C12H17NO2

Cyclohexane-1,3-dione, 2-allylaminomethylene-5,5-dimethyl-

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID530284

More details:

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

1,3-Cyclohexanedione, 5,5-dimethyl-2-[(2-propen-1-ylamino)methylene]- [ACD/Index Name]
2-[(Allylamino)methylen]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(Allylamino)methylene]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(Allylamino)méthylène]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(Allylamino)methylene]-5,5-dimethylcyclohexane-1,3-dione
Cyclohexane-1,3-dione, 2-allylaminomethylene-5,5-dimethyl-
1,3-cyclohexanedione, 5,5-dimethyl-2-[(2-propenylamino)methylene]-
104926-37-6 [RN]
2-Allylaminomethylene-5,5-dimethyl-cyclohexane-1,3-dione
5,5-dimethyl-2-[(prop-2-en-1-ylamino)methylidene]cyclohexane-1,3-dione
More...

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

A1067/0050080 [DBID]
BIM-0014248.P001 [DBID]
CBMicro_014391 [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: 322.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 122.5±28.0 °C
Index of Refraction: 1.545
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.78
ACD/KOC (pH 5.5): 151.12
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.27
Polar Surface Area: 46 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 192.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000448 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):  5.919e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8528.8 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 :   7.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.539E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -9.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6324
   Biowin2 (Non-Linear Model)     :   0.1894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5463
   Biowin6 (MITI Non-Linear Model):   0.3495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7719
 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):  0.0597 Pa (0.000448 mm Hg)
  Log Koa (Koawin est  ): 10.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-005 
       Octanol/air (Koa) model:  0.00809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2774 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.07
      Log Koc:  1.581 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+008  hours   (4.961E+006 days)
    Half-Life from Model Lake : 1.299E+009  hours   (5.412E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.19e-005       1.66         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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