ChemSpider 2D Image | 2-(1-{[2-(3,4-Diethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethyl-1,3-cyclohexanedione | C25H37NO4

2-(1-{[2-(3,4-Diethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID3191831

More details:

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

1,3-Cyclohexanedione, 2-[1-[[2-(3,4-diethoxyphenyl)ethyl]amino]pentylidene]-5,5-dimethyl- [ACD/Index Name]
2-(1-{[2-(3,4-Diethoxyphenyl)ethyl]amino}pentyliden)-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-(1-{[2-(3,4-Diethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-(1-{[2-(3,4-Diéthoxyphényl)éthyl]amino}pentylidène)-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-({[2-(3,4-diethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethylcyclohexane-1,3-dione
2-(1-{[2-(3,4-diethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethylcyclohexane-1,3-dione
2-{1-[2-(3,4-Diethoxy-phenyl)-ethylamino]-pentylidene}-5,5-dimethyl-cyclohexane-1,3-dione

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

A3143/0132879 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2696.27
ACD/KOC (pH 5.5): 9931.18
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2703.51
ACD/KOC (pH 7.4): 9957.83
Polar Surface Area: 65 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 396.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  2.144
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045607 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 :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.323E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9602
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9564
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  2.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7965 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.588E+004
      Log Koc:  4.201 

 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 = 2.966 (BCF = 924.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.111E+010  hours   (3.796E+009 days)
    Half-Life from Model Lake : 9.939E+011  hours   (4.141E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       6.45e-006       1.26         1000       
   Water     6.99            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement