ChemSpider 2D Image | 2-[(Isopropylamino)methylene]-5-phenyl-1,3-cyclohexanedione | C16H19NO2

2-[(Isopropylamino)methylene]-5-phenyl-1,3-cyclohexanedione

  • Molecular FormulaC16H19NO2
  • Average mass257.328 Da
  • Monoisotopic mass257.141571 Da
  • ChemSpider ID1692447

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 2-[[(1-methylethyl)amino]methylene]-5-phenyl- [ACD/Index Name]
2-[(Isopropylamino)methylen]-5-phenyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(Isopropylamino)methylene]-5-phenyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(Isopropylamino)méthylène]-5-phényl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-PHENYL-2-[(PROPAN-2-YLAMINO)METHYLIDENE]CYCLOHEXANE-1,3-DIONE

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

BIM-0031756.P001 [DBID]
CBMicro_031802 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 416.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 153.0±28.9 °C
Index of Refraction: 1.598
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.06
ACD/KOC (pH 5.5): 406.90
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.12
ACD/KOC (pH 7.4): 407.65
Polar Surface Area: 46 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 223.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  6256
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  508.6 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 :   4.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9753
   Biowin2 (Non-Linear Model)     :   0.8738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2425
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7493
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 12.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5251 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.2
      Log Koc:  2.705 

 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 = 0.693 (BCF = 4.93)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+009  hours   (8.996E+007 days)
    Half-Life from Model Lake : 2.355E+010  hours   (9.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       4.76e-006       1.84         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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