ChemSpider 2D Image | 3-(3,4-Dimethyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone | C16H21NO

3-(3,4-Dimethyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone

  • Molecular FormulaC16H21NO
  • Average mass243.344 Da
  • Monoisotopic mass243.162308 Da
  • ChemSpider ID651132

More details:

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

2-Cyclohexen-1-one, 3-[(3,4-dimethylphenyl)amino]-5,5-dimethyl- [ACD/Index Name]
3-(3,4-Dimethyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone
3-[(3,4-Dimethylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(3,4-Dimethylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(3,4-Diméthylphényl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(3,4-dimethylanilino)-5,5-dimethyl-cyclohex-2-en-1-one
3-[(3,4-dimethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

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

BAS 00324542 [DBID]
CBDivE_015822 [DBID]
EU-0076793 [DBID]
MLS000105915 [DBID]
SMR000102889 [DBID]
ZINC00186173 [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: 364.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 126.6±28.0 °C
Index of Refraction: 1.571
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.18
ACD/KOC (pH 5.5): 2842.78
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.20
ACD/KOC (pH 7.4): 2842.90
Polar Surface Area: 29 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 230.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-006  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  9.643
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3302
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1421  (months      )
   Biowin4 (Primary Survey Model) :   3.0755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6704
 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):  0.0123 Pa (9.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00872 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0579 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 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): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826.1
      Log Koc:  2.917 

 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 = 2.389 (BCF = 245.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+005  hours   (6239 days)
    Half-Life from Model Lake : 1.634E+006  hours   (6.806E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0161          1.31         1000       
   Water     10.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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